ethyl (Z,4R)-4-methylheptadec-6-enoate

C20H38O2 — CID 162870978

IUPACethyl (Z,4R)-4-methylheptadec-6-enoate
SMILESCCCCCCCCCC/C=C\C[C@H](C)CCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(3)17-18-20(21)22-5-2/h14-15,19H,4-13,16-18H2,1-3H3/b15-14-/t19-/m0/s1
InChIKeyGAKNGWPTDNFVMV-AVCMKVNGSA-N
MW310.52 g/mol
LogP6.44
Rot. Bonds15

About ethyl (Z,4R)-4-methylheptadec-6-enoate

ethyl (Z,4R)-4-methylheptadec-6-enoate (PubChem CID 162870978) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is ethyl (Z,4R)-4-methylheptadec-6-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-4-methylheptadec-6-enoate
PubChem CID162870978
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Nameethyl (Z,4R)-4-methylheptadec-6-enoate
SMILESCCCCCCCCCC/C=C\C[C@H](C)CCC(=O)OCC
InChIInChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(3)17-18-20(21)22-5-2/h14-15,19H,4-13,16-18H2,1-3H3/b15-14-/t19-/m0/s1
InChIKeyGAKNGWPTDNFVMV-AVCMKVNGSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-4-methylheptadec-6-enoate?
The IUPAC name of ethyl (Z,4R)-4-methylheptadec-6-enoate (CID 162870978) is ethyl (Z,4R)-4-methylheptadec-6-enoate.
What is the SMILES notation for ethyl (Z,4R)-4-methylheptadec-6-enoate?
The canonical SMILES for ethyl (Z,4R)-4-methylheptadec-6-enoate is CCCCCCCCCC/C=C\C[C@H](C)CCC(=O)OCC.
What is the InChIKey of ethyl (Z,4R)-4-methylheptadec-6-enoate?
The InChIKey is GAKNGWPTDNFVMV-AVCMKVNGSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-19(3)17-18-20(21)22-5-2/h14-15,19H,4-13,16-18H2,1-3H3/b15-14-/t19-/m0/s1.
What are the key properties of ethyl (Z,4R)-4-methylheptadec-6-enoate?
ethyl (Z,4R)-4-methylheptadec-6-enoate has a molecular weight of 310.52 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-4-methylheptadec-6-enoate is sourced from PubChem (CID 162870978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).