methyl (Z)-hexadec-3-enoate

C17H32O2 — CID 91746830

IUPACmethyl (Z)-hexadec-3-enoate
SMILESCCCCCCCCCCCC/C=C\CC(=O)OC
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h14-15H,3-13,16H2,1-2H3/b15-14-
InChIKeyILLUMUYFLYQHKS-PFONDFGASA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds13

About methyl (Z)-hexadec-3-enoate

methyl (Z)-hexadec-3-enoate (PubChem CID 91746830) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is methyl (Z)-hexadec-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-hexadec-3-enoate
PubChem CID91746830
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namemethyl (Z)-hexadec-3-enoate
SMILESCCCCCCCCCCCC/C=C\CC(=O)OC
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h14-15H,3-13,16H2,1-2H3/b15-14-
InChIKeyILLUMUYFLYQHKS-PFONDFGASA-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 tridec-3-enoate
CID 72597559
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
methyl (E)-octadec-12-enoate
CID 5364503
methyl dodec-5-enoate
CID 86010951
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 (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl (Z)-undec-5-enoate
CID 11469683
dimethyl (E)-hexacos-3-enedioate
CID 118195406

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-hexadec-3-enoate?
The IUPAC name of methyl (Z)-hexadec-3-enoate (CID 91746830) is methyl (Z)-hexadec-3-enoate.
What is the SMILES notation for methyl (Z)-hexadec-3-enoate?
The canonical SMILES for methyl (Z)-hexadec-3-enoate is CCCCCCCCCCCC/C=C\CC(=O)OC.
What is the InChIKey of methyl (Z)-hexadec-3-enoate?
The InChIKey is ILLUMUYFLYQHKS-PFONDFGASA-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/h14-15H,3-13,16H2,1-2H3/b15-14-.
What are the key properties of methyl (Z)-hexadec-3-enoate?
methyl (Z)-hexadec-3-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-3-enoate is sourced from PubChem (CID 91746830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).