(4E,9Z,12E)-octadeca-4,9,12-trienoic acid

C18H30O2 — CID 125183201

IUPAC(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
SMILESCCCCC/C=C/C/C=C\CCC/C=C/CCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,19,20)/b7-6+,10-9-,15-14+
InChIKeyGBYGJIRFNOSAQJ-BAFMBRFOSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds13

About (4E,9Z,12E)-octadeca-4,9,12-trienoic acid

(4E,9Z,12E)-octadeca-4,9,12-trienoic acid (PubChem CID 125183201) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (4E,9Z,12E)-octadeca-4,9,12-trienoic acid.

Molecular Properties

Compound Name(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
PubChem CID125183201
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
SMILESCCCCC/C=C/C/C=C\CCC/C=C/CCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,19,20)/b7-6+,10-9-,15-14+
InChIKeyGBYGJIRFNOSAQJ-BAFMBRFOSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7Z,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 122651983
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642
tetracosa-6,9,12,15,18-pentaenoic acid
CID 72731988
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865

Frequently Asked Questions

What is the IUPAC name of (4E,9Z,12E)-octadeca-4,9,12-trienoic acid?
The IUPAC name of (4E,9Z,12E)-octadeca-4,9,12-trienoic acid (CID 125183201) is (4E,9Z,12E)-octadeca-4,9,12-trienoic acid.
What is the SMILES notation for (4E,9Z,12E)-octadeca-4,9,12-trienoic acid?
The canonical SMILES for (4E,9Z,12E)-octadeca-4,9,12-trienoic acid is CCCCC/C=C/C/C=C\CCC/C=C/CCC(=O)O.
What is the InChIKey of (4E,9Z,12E)-octadeca-4,9,12-trienoic acid?
The InChIKey is GBYGJIRFNOSAQJ-BAFMBRFOSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,14-15H,2-5,8,11-13,16-17H2,1H3,(H,19,20)/b7-6+,10-9-,15-14+.
What are the key properties of (4E,9Z,12E)-octadeca-4,9,12-trienoic acid?
(4E,9Z,12E)-octadeca-4,9,12-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,9Z,12E)-octadeca-4,9,12-trienoic acid is sourced from PubChem (CID 125183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).