2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate

C24H40O3 — CID 174621325

IUPAC2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate
SMILESC=C(C)C(=O)OC(=O)C(CC)CCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C24H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)24(26)27-23(25)21(3)4/h10-11,13-14,22H,3,5-9,12,15-20H2,1-2,4H3/b11-10-,14-13-
InChIKeySFQIMFKSNBUGSG-XVTLYKPTSA-N
MW376.58 g/mol
LogP7.08
Rot. Bonds16

About 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate

2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate (PubChem CID 174621325) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate
PubChem CID174621325
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate
SMILESC=C(C)C(=O)OC(=O)C(CC)CCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C24H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)24(26)27-23(25)21(3)4/h10-11,13-14,22H,3,5-9,12,15-20H2,1-2,4H3/b11-10-,14-13-
InChIKeySFQIMFKSNBUGSG-XVTLYKPTSA-N
XLogP7.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate with MolForge

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Related Compounds

[[(Z)-2-ethyloctadec-9-enoyl]amino] 2-methylprop-2-enoate
CID 87083461
(2-ethyloctadeca-9,12,15-trienoylamino) 2-methylprop-2-enoate
CID 91064879
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
[(9Z,12Z)-octadeca-9,12-dienyl] 2-methylprop-2-enoate
CID 86733419
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
sulfanyl (Z)-2-ethyloctadec-9-enoate
CID 175507443
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-(2-methylprop-2-enoyloxycarbonyl)undecylphosphonic acid
CID 174371042
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-ethyloctadec-9-enamide
CID 160810733
2-ethyldocos-13-enamide
CID 173006662

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate?
The IUPAC name of 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate (CID 174621325) is 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate.
What is the SMILES notation for 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate?
The canonical SMILES for 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate is C=C(C)C(=O)OC(=O)C(CC)CCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate?
The InChIKey is SFQIMFKSNBUGSG-XVTLYKPTSA-N. The full InChI is InChI=1S/C24H40O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(6-2)24(26)27-23(25)21(3)4/h10-11,13-14,22H,3,5-9,12,15-20H2,1-2,4H3/b11-10-,14-13-.
What are the key properties of 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate?
2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate has a molecular weight of 376.58 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl (9Z,12Z)-2-ethyloctadeca-9,12-dienoate is sourced from PubChem (CID 174621325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).