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

Related Compounds

CID 14576502
CID 14576502
CID 14632675
CID 14632675
CID 14632679
CID 14632679
CID 14632681
CID 14632681
CID 14632683
CID 14632683
CID 6439203
CID 6439203
CID 117890434
CID 117890434
CID 117906464
CID 117906464
CID 154076323
CID 154076323
CID 154410767
CID 154410767
CID 154410774
CID 154410774
CID 154410777
CID 154410777

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).