methyl (E)-14-methylhexadec-9-enoate

C18H34O2 — CID 91695396

IUPACmethyl (E)-14-methylhexadec-9-enoate
SMILESCCC(C)CCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C18H34O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h7,9,17H,4-6,8,10-16H2,1-3H3/b9-7+
InChIKeyHUXSIGGCIONOSL-VQHVLOKHSA-N
MW282.47 g/mol
LogP5.66
Rot. Bonds13

About methyl (E)-14-methylhexadec-9-enoate

methyl (E)-14-methylhexadec-9-enoate (PubChem CID 91695396) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is methyl (E)-14-methylhexadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-14-methylhexadec-9-enoate
PubChem CID91695396
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namemethyl (E)-14-methylhexadec-9-enoate
SMILESCCC(C)CCC/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C18H34O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h7,9,17H,4-6,8,10-16H2,1-3H3/b9-7+
InChIKeyHUXSIGGCIONOSL-VQHVLOKHSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.66
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

methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 9,13-dimethylpentadecanoate
CID 162457550
dimethyl (E)-triacont-15-enedioate
CID 10767955
(Z,14S)-14-methylhexadec-9-enoic acid
CID 163004277
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-octadec-12-enoate
CID 5364503
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl (E)-14-methylhexadec-9-enoate?
The IUPAC name of methyl (E)-14-methylhexadec-9-enoate (CID 91695396) is methyl (E)-14-methylhexadec-9-enoate.
What is the SMILES notation for methyl (E)-14-methylhexadec-9-enoate?
The canonical SMILES for methyl (E)-14-methylhexadec-9-enoate is CCC(C)CCC/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-14-methylhexadec-9-enoate?
The InChIKey is HUXSIGGCIONOSL-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h7,9,17H,4-6,8,10-16H2,1-3H3/b9-7+.
What are the key properties of methyl (E)-14-methylhexadec-9-enoate?
methyl (E)-14-methylhexadec-9-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-14-methylhexadec-9-enoate is sourced from PubChem (CID 91695396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).