(Z)-Octadec-9-enoic acid

ID: ALA8659

Chembl Id: CHEMBL8659

Cas Number: 112-80-1

PubChem CID: 445639

Product Number: O108484B

Max Phase: Phase

Molecular Formula: C18H34O2

Molecular Weight: 282.47

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 9-octadecenoic acid, (z)- | 9z-octadecenoic acid | Oleate | Oleic acid | Osteum | Priolene 6936 | Vopcolene 27 | Wecoline oo | 18:1(N-9) | FEMA NO. 2815 | NSC-9856 | oleic acid|112-80-1|cis-9-Octadecenoic acid|oleate|Elaidoic acid|cis-Oleic acid|Wecoline OO|(Z)-Octadec-9-enoic acid|Vopcolene 27|Glycon wo|Glycon RO|Oelsauere|Pamolyn 100|Groco 5l|Groco 2|Groco 4|Groco 6|Tego-oleic 130|Emersol 211|9Z-Octadecenoic acid|Metaupon|Pamolyn|cis-Octadec-9-enoic acid|Industrene 105|Industrene 205|IndustrenShow More⌵

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

Standard InChI Key:  ZQPPMHVWECSIRJ-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA8659

   OLEIC ACID

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.47

Molecular Weight (Monoisotopic): 282.2559

AlogP: 6.11

#Rotatable Bonds: 15

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa: ┄

CX LogP: 6.78

CX LogD: 4.40

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.29

Np Likeness Score: 0.87

References

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Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• IMI-CARE SARS-CoV-2 Data