methyl (Z)-17-methyloctadec-4-enoate

C20H38O2 — CID 10686436

IUPACmethyl (Z)-17-methyloctadec-4-enoate
SMILESCOC(=O)CC/C=C\CCCCCCCCCCCC(C)C
InChIInChI=1S/C20H38O2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22-3/h12,14,19H,4-11,13,15-18H2,1-3H3/b14-12-
InChIKeyYEOHMXQXDZSZOX-OWBHPGMISA-N
MW310.52 g/mol
LogP6.44
Rot. Bonds15

About methyl (Z)-17-methyloctadec-4-enoate

methyl (Z)-17-methyloctadec-4-enoate (PubChem CID 10686436) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is methyl (Z)-17-methyloctadec-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-17-methyloctadec-4-enoate
PubChem CID10686436
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namemethyl (Z)-17-methyloctadec-4-enoate
SMILESCOC(=O)CC/C=C\CCCCCCCCCCCC(C)C
InChIInChI=1S/C20H38O2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22-3/h12,14,19H,4-11,13,15-18H2,1-3H3/b14-12-
InChIKeyYEOHMXQXDZSZOX-OWBHPGMISA-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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Related Compounds

methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
CID 91065642
methyl 11-methyl-3-oxododec-6-enoate
CID 71389368
methyl 21-methyldocosanoate
CID 14178788
methyl 12-methyltridec-9-enoate
CID 140574334
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
dimethyl (E)-oct-4-enedioate
CID 15585051
(E)-2,15-dimethylhexadec-8-ene
CID 176630932
(Z)-2,15-dimethylhexadec-8-ene
CID 176630952
24-methylpentacos-9-enoic acid
CID 57190789

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-17-methyloctadec-4-enoate?
The IUPAC name of methyl (Z)-17-methyloctadec-4-enoate (CID 10686436) is methyl (Z)-17-methyloctadec-4-enoate.
What is the SMILES notation for methyl (Z)-17-methyloctadec-4-enoate?
The canonical SMILES for methyl (Z)-17-methyloctadec-4-enoate is COC(=O)CC/C=C\CCCCCCCCCCCC(C)C.
What is the InChIKey of methyl (Z)-17-methyloctadec-4-enoate?
The InChIKey is YEOHMXQXDZSZOX-OWBHPGMISA-N. The full InChI is InChI=1S/C20H38O2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(21)22-3/h12,14,19H,4-11,13,15-18H2,1-3H3/b14-12-.
What are the key properties of methyl (Z)-17-methyloctadec-4-enoate?
methyl (Z)-17-methyloctadec-4-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 methyl (Z)-17-methyloctadec-4-enoate is sourced from PubChem (CID 10686436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).