methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate

C20H32O2S — CID 14632677

IUPACmethyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate
SMILESCCCCCCCCC#CC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-9,12,16-17,19H2,1-2H3/b14-13-,18-15+
InChIKeyNXYCNVKEVANDDC-XDQHYEHBSA-N
MW336.54 g/mol
LogP5.89
Rot. Bonds13

About methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate

methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate (PubChem CID 14632677) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate
PubChem CID14632677
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Namemethyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate
SMILESCCCCCCCCC#CC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-9,12,16-17,19H2,1-2H3/b14-13-,18-15+
InChIKeyNXYCNVKEVANDDC-XDQHYEHBSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate (CID 14632677) is methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate is CCCCCCCCC#CC/C=C\C=C\SCCCC(=O)OC.
What is the InChIKey of methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate?
The InChIKey is NXYCNVKEVANDDC-XDQHYEHBSA-N. The full InChI is InChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h13-15,18H,3-9,12,16-17,19H2,1-2H3/b14-13-,18-15+.
What are the key properties of methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate?
methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate has a molecular weight of 336.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3Z)-pentadeca-1,3-dien-6-ynyl]sulfanylbutanoate is sourced from PubChem (CID 14632677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).