(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid

C36H64O4 — CID 88741992

IUPAC(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b10-9+;4-3+,7-6+,10-9+
InChIKeyBYRDKPPIMWRURI-UJBQZLRASA-N
MW560.90 g/mol
LogP11.77
Rot. Bonds28

About (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid

(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid (PubChem CID 88741992) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid.

Molecular Properties

Compound Name(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
PubChem CID88741992
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b10-9+;4-3+,7-6+,10-9+
InChIKeyBYRDKPPIMWRURI-UJBQZLRASA-N
XLogP11.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87318881
(11Z)-icosa-11,14,17-trienoic acid;(Z)-icos-5-enoic acid
CID 175476715
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 91820710
octacosa-10,13,16-trienoic acid
CID 169277248
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
heptacosa-14,17-dienoic acid
CID 169276989
henicosa-15,18-dienoic acid
CID 169277369
hexacosa-9,12-dienoic acid
CID 169276991

Frequently Asked Questions

What is the IUPAC name of (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid?
The IUPAC name of (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid (CID 88741992) is (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid.
What is the SMILES notation for (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid?
The canonical SMILES for (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid?
The InChIKey is BYRDKPPIMWRURI-UJBQZLRASA-N. The full InChI is InChI=1S/C18H34O2.C18H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b10-9+;4-3+,7-6+,10-9+.
What are the key properties of (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid?
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid has a molecular weight of 560.90 g/mol, XLogP of 11.77, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid is sourced from PubChem (CID 88741992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).