1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate

C23H38O4 — CID 91698254

IUPAC1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-13-14-15-17-21-27-23(25)19-18-22(24)26-20-16-8-6-4-2/h6,8H,3-5,7,9-14,16,18-21H2,1-2H3/b8-6+
InChIKeyHZWRTEIZCVZLLG-SOFGYWHQSA-N
MW378.55 g/mol
LogP5.74
Rot. Bonds16

About 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate

1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate (PubChem CID 91698254) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate
PubChem CID91698254
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-13-14-15-17-21-27-23(25)19-18-22(24)26-20-16-8-6-4-2/h6,8H,3-5,7,9-14,16,18-21H2,1-2H3/b8-6+
InChIKeyHZWRTEIZCVZLLG-SOFGYWHQSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate 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 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The IUPAC name of 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate (CID 91698254) is 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate.
What is the SMILES notation for 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The canonical SMILES for 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC#CCCCCCCCCCC.
What is the InChIKey of 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate?
The InChIKey is HZWRTEIZCVZLLG-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-7-9-10-11-12-13-14-15-17-21-27-23(25)19-18-22(24)26-20-16-8-6-4-2/h6,8H,3-5,7,9-14,16,18-21H2,1-2H3/b8-6+.
What are the key properties of 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate?
1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate has a molecular weight of 378.55 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-3-enyl] 4-O-tridec-2-ynyl butanedioate is sourced from PubChem (CID 91698254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).