(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid

C18H30O2 — CID 5312496

IUPAC(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C=C\CCCCCC(=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/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11+
InChIKeyRTILLKWKMLNKLK-JSHIYTDESA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds13

About (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid

(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid (PubChem CID 5312496) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid.

Molecular Properties

Compound Name(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
PubChem CID5312496
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C=C\CCCCCC(=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/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11+
InChIKeyRTILLKWKMLNKLK-JSHIYTDESA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octadeca-6,9,11-trienoic acid
CID 85068576
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid?
The IUPAC name of (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid (CID 5312496) is (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid.
What is the SMILES notation for (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid?
The canonical SMILES for (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid is CCCCC/C=C\C/C=C\C=C\CCCCCC(=O)O.
What is the InChIKey of (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid?
The InChIKey is RTILLKWKMLNKLK-JSHIYTDESA-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/h6-7,9-12H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11+.
What are the key properties of (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid?
(7E,9Z,12Z)-octadeca-7,9,12-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 (7E,9Z,12Z)-octadeca-7,9,12-trienoic acid is sourced from PubChem (CID 5312496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).