methyl (Z)-hexadec-12-enoate

C17H32O2 — CID 10978485

IUPACmethyl (Z)-hexadec-12-enoate
SMILESCCC/C=C\CCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyFAEDWEWSKPMOOP-WAYWQWQTSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds13

About methyl (Z)-hexadec-12-enoate

methyl (Z)-hexadec-12-enoate (PubChem CID 10978485) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is methyl (Z)-hexadec-12-enoate.

Molecular Properties

Compound Namemethyl (Z)-hexadec-12-enoate
PubChem CID10978485
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namemethyl (Z)-hexadec-12-enoate
SMILESCCC/C=C\CCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyFAEDWEWSKPMOOP-WAYWQWQTSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
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 hexadeca-9,12-dienoate
CID 549033
methyl (8Z,11Z,14Z)-octadeca-8,11,14-trienoate
CID 102177602
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (E)-hexadec-11-enoate
CID 5364696
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-octadec-15-enoate
CID 12963319

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-hexadec-12-enoate?
The IUPAC name of methyl (Z)-hexadec-12-enoate (CID 10978485) is methyl (Z)-hexadec-12-enoate.
What is the SMILES notation for methyl (Z)-hexadec-12-enoate?
The canonical SMILES for methyl (Z)-hexadec-12-enoate is CCC/C=C\CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-hexadec-12-enoate?
The InChIKey is FAEDWEWSKPMOOP-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6H,3-4,7-16H2,1-2H3/b6-5-.
What are the key properties of methyl (Z)-hexadec-12-enoate?
methyl (Z)-hexadec-12-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-hexadec-12-enoate is sourced from PubChem (CID 10978485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).