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

C13H18O2S — CID 14632679

IUPACmethyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate
SMILESCC#CC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-7-8-11-16-12-9-10-13(14)15-2/h6-8,11H,5,9-10,12H2,1-2H3/b7-6-,11-8+
InChIKeyDDPOIBURIAPPNO-BQGCWICQSA-N
MW238.35 g/mol
LogP3.16
Rot. Bonds7

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

methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate (PubChem CID 14632679) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate
PubChem CID14632679
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate
SMILESCC#CC/C=C\C=C\SCCCC(=O)OC
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-7-8-11-16-12-9-10-13(14)15-2/h6-8,11H,5,9-10,12H2,1-2H3/b7-6-,11-8+
InChIKeyDDPOIBURIAPPNO-BQGCWICQSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.16
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)-octa-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)-octa-1,3-dien-6-ynyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate (CID 14632679) is methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate is CC#CC/C=C\C=C\SCCCC(=O)OC.
What is the InChIKey of methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate?
The InChIKey is DDPOIBURIAPPNO-BQGCWICQSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-5-6-7-8-11-16-12-9-10-13(14)15-2/h6-8,11H,5,9-10,12H2,1-2H3/b7-6-,11-8+.
What are the key properties of methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate?
methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate has a molecular weight of 238.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3Z)-octa-1,3-dien-6-ynyl]sulfanylbutanoate is sourced from PubChem (CID 14632679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).