[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate

C25H44O2 — CID 59492262

IUPAC[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C25H44O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(7-2)22-27-24(26)25(3,4)5/h8-9,11-12,14-15,23H,6-7,10,13,16-22H2,1-5H3/b9-8-,12-11-,15-14-
InChIKeyBWKCQUAUZRASTR-ORZIMQNZSA-N
MW376.63 g/mol
LogP7.80
Rot. Bonds15

About [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate

[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate (PubChem CID 59492262) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
PubChem CID59492262
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C25H44O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(7-2)22-27-24(26)25(3,4)5/h8-9,11-12,14-15,23H,6-7,10,13,16-22H2,1-5H3/b9-8-,12-11-,15-14-
InChIKeyBWKCQUAUZRASTR-ORZIMQNZSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.80
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'}

Analyze [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
(9Z,12Z,15Z)-2-(2-ethylhexyl)octadeca-9,12,15-trienoic acid
CID 87559668
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
(9Z,12Z)-19-ethyltetracosa-9,12-dienal
CID 173398960
tert-butyl 3-(nitromethyl)icosa-11,14,17-trienoate
CID 140760649
[1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 165236521
[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
CID 165285232

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate (CID 59492262) is [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(CC)COC(=O)C(C)(C)C.
What is the InChIKey of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate?
The InChIKey is BWKCQUAUZRASTR-ORZIMQNZSA-N. The full InChI is InChI=1S/C25H44O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(7-2)22-27-24(26)25(3,4)5/h8-9,11-12,14-15,23H,6-7,10,13,16-22H2,1-5H3/b9-8-,12-11-,15-14-.
What are the key properties of [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate?
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate has a molecular weight of 376.63 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59492262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).