methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate

C20H36O2 — CID 163042436

IUPACmethyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate
SMILESCC[C@H](C)CCCCC/C=C\CC/C=C\CCCC(=O)OC
InChIInChI=1S/C20H36O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h5,7,10,12,19H,4,6,8-9,11,13-18H2,1-3H3/b7-5-,12-10-/t19-/m0/s1
InChIKeyLGWLRWVMEWETLJ-WPPRWELVSA-N
MW308.51 g/mol
LogP6.22
Rot. Bonds14

About methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate

methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate (PubChem CID 163042436) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate
PubChem CID163042436
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Namemethyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate
SMILESCC[C@H](C)CCCCC/C=C\CC/C=C\CCCC(=O)OC
InChIInChI=1S/C20H36O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h5,7,10,12,19H,4,6,8-9,11,13-18H2,1-3H3/b7-5-,12-10-/t19-/m0/s1
InChIKeyLGWLRWVMEWETLJ-WPPRWELVSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.22
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 methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate?
The IUPAC name of methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate (CID 163042436) is methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate.
What is the SMILES notation for methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate?
The canonical SMILES for methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate is CC[C@H](C)CCCCC/C=C\CC/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate?
The InChIKey is LGWLRWVMEWETLJ-WPPRWELVSA-N. The full InChI is InChI=1S/C20H36O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h5,7,10,12,19H,4,6,8-9,11,13-18H2,1-3H3/b7-5-,12-10-/t19-/m0/s1.
What are the key properties of methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate?
methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate has a molecular weight of 308.51 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,9Z,16S)-16-methyloctadeca-5,9-dienoate is sourced from PubChem (CID 163042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).