methyl (E)-4-hexyldec-2-enoate

C17H32O2 — CID 129015528

IUPACmethyl (E)-4-hexyldec-2-enoate
SMILESCCCCCCC(/C=C/C(=O)OC)CCCCCC
InChIInChI=1S/C17H32O2/c1-4-6-8-10-12-16(13-11-9-7-5-2)14-15-17(18)19-3/h14-16H,4-13H2,1-3H3/b15-14+
InChIKeyXEUFQXDHNQNHEU-CCEZHUSRSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds12

About methyl (E)-4-hexyldec-2-enoate

methyl (E)-4-hexyldec-2-enoate (PubChem CID 129015528) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is methyl (E)-4-hexyldec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-hexyldec-2-enoate
PubChem CID129015528
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namemethyl (E)-4-hexyldec-2-enoate
SMILESCCCCCCC(/C=C/C(=O)OC)CCCCCC
InChIInChI=1S/C17H32O2/c1-4-6-8-10-12-16(13-11-9-7-5-2)14-15-17(18)19-3/h14-16H,4-13H2,1-3H3/b15-14+
InChIKeyXEUFQXDHNQNHEU-CCEZHUSRSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl 6-hydroxytetradec-2-en-4-ynoate
CID 23267308
methyl (E)-5-hydroxydec-2-enoate
CID 134979817
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl 8-hydroxyoctadeca-2,4-dienoate
CID 90770344
dimethyl 2-[(E)-3-hydroxydec-1-enyl]but-2-enedioate
CID 154115140
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707
methyl 4-hydroxydodeca-2,6-dienoate
CID 71332064
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-hexyldec-2-enoate?
The IUPAC name of methyl (E)-4-hexyldec-2-enoate (CID 129015528) is methyl (E)-4-hexyldec-2-enoate.
What is the SMILES notation for methyl (E)-4-hexyldec-2-enoate?
The canonical SMILES for methyl (E)-4-hexyldec-2-enoate is CCCCCCC(/C=C/C(=O)OC)CCCCCC.
What is the InChIKey of methyl (E)-4-hexyldec-2-enoate?
The InChIKey is XEUFQXDHNQNHEU-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-6-8-10-12-16(13-11-9-7-5-2)14-15-17(18)19-3/h14-16H,4-13H2,1-3H3/b15-14+.
What are the key properties of methyl (E)-4-hexyldec-2-enoate?
methyl (E)-4-hexyldec-2-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-hexyldec-2-enoate is sourced from PubChem (CID 129015528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).