ethyl (E)-4-methyldec-4-en-8-ynoate

C13H20O2 — CID 12697593

IUPACethyl (E)-4-methyldec-4-en-8-ynoate
SMILESCC#CCC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-12(3)10-11-13(14)15-5-2/h9H,5,7-8,10-11H2,1-3H3/b12-9+
InChIKeyCGZVHOLGJYZENU-FMIVXFBMSA-N
MW208.30 g/mol
LogP3.08
Rot. Bonds6

About ethyl (E)-4-methyldec-4-en-8-ynoate

ethyl (E)-4-methyldec-4-en-8-ynoate (PubChem CID 12697593) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl (E)-4-methyldec-4-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E)-4-methyldec-4-en-8-ynoate
PubChem CID12697593
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl (E)-4-methyldec-4-en-8-ynoate
SMILESCC#CCC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-12(3)10-11-13(14)15-5-2/h9H,5,7-8,10-11H2,1-3H3/b12-9+
InChIKeyCGZVHOLGJYZENU-FMIVXFBMSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-4-methyldec-4-en-8-ynoate 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 ethyl (E)-4-methyldec-4-en-8-ynoate?
The IUPAC name of ethyl (E)-4-methyldec-4-en-8-ynoate (CID 12697593) is ethyl (E)-4-methyldec-4-en-8-ynoate.
What is the SMILES notation for ethyl (E)-4-methyldec-4-en-8-ynoate?
The canonical SMILES for ethyl (E)-4-methyldec-4-en-8-ynoate is CC#CCC/C=C(\C)CCC(=O)OCC.
What is the InChIKey of ethyl (E)-4-methyldec-4-en-8-ynoate?
The InChIKey is CGZVHOLGJYZENU-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-7-8-9-12(3)10-11-13(14)15-5-2/h9H,5,7-8,10-11H2,1-3H3/b12-9+.
What are the key properties of ethyl (E)-4-methyldec-4-en-8-ynoate?
ethyl (E)-4-methyldec-4-en-8-ynoate has a molecular weight of 208.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methyldec-4-en-8-ynoate is sourced from PubChem (CID 12697593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).