3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C23H40O2 — CID 87642144

IUPAC3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyHRVQCDBAXXFQQX-AGRJPVHOSA-N
MW348.57 g/mol
LogP7.17
Rot. Bonds16

About 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 87642144) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID87642144
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)C
InChIInChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyHRVQCDBAXXFQQX-AGRJPVHOSA-N
XLogP7.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
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

24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
CID 158913517
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
28-methylnonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098127
38-methylnonatriacontyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098414
nonadecyl (9Z,12Z)-17-methyloctadeca-9,12-dienoate
CID 174214935
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 87642144) is 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is HRVQCDBAXXFQQX-AGRJPVHOSA-N. The full InChI is InChI=1S/C23H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h5-6,8-9,11-12,22H,4,7,10,13-21H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 348.57 g/mol, XLogP of 7.17, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 87642144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).