2-dodecyloctadeca-9,12,15-trienoic acid

C30H54O2 — CID 54256759

IUPAC2-dodecyloctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-29(30(31)32)27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,29H,3-4,6,8-10,12,14-15,18-28H2,1-2H3,(H,31,32)
InChIKeyRAPLJCAMKQMYIW-UHFFFAOYSA-N
MW446.76 g/mol
LogP10.20
Rot. Bonds24

About 2-dodecyloctadeca-9,12,15-trienoic acid

2-dodecyloctadeca-9,12,15-trienoic acid (PubChem CID 54256759) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 2-dodecyloctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name2-dodecyloctadeca-9,12,15-trienoic acid
PubChem CID54256759
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name2-dodecyloctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-29(30(31)32)27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,29H,3-4,6,8-10,12,14-15,18-28H2,1-2H3,(H,31,32)
InChIKeyRAPLJCAMKQMYIW-UHFFFAOYSA-N
XLogP10.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.20
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

(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
(5Z,8Z,11Z)-2-hexadeca-7,10,13-trienylicosa-5,8,11-trienedioic acid
CID 87316349
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818

Frequently Asked Questions

What is the IUPAC name of 2-dodecyloctadeca-9,12,15-trienoic acid?
The IUPAC name of 2-dodecyloctadeca-9,12,15-trienoic acid (CID 54256759) is 2-dodecyloctadeca-9,12,15-trienoic acid.
What is the SMILES notation for 2-dodecyloctadeca-9,12,15-trienoic acid?
The canonical SMILES for 2-dodecyloctadeca-9,12,15-trienoic acid is CCC=CCC=CCC=CCCCCCCC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyloctadeca-9,12,15-trienoic acid?
The InChIKey is RAPLJCAMKQMYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-29(30(31)32)27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,29H,3-4,6,8-10,12,14-15,18-28H2,1-2H3,(H,31,32).
What are the key properties of 2-dodecyloctadeca-9,12,15-trienoic acid?
2-dodecyloctadeca-9,12,15-trienoic acid has a molecular weight of 446.76 g/mol, XLogP of 10.20, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyloctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 54256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).