1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate

C18H32O4 — CID 91694547

IUPAC1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-15-16(2)3/h8-9,16H,4-7,10-15H2,1-3H3/b9-8+
InChIKeyNVFHLHBHABLBKQ-CMDGGOBGSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds13

About 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate

1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate (PubChem CID 91694547) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate
PubChem CID91694547
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-15-16(2)3/h8-9,16H,4-7,10-15H2,1-3H3/b9-8+
InChIKeyNVFHLHBHABLBKQ-CMDGGOBGSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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'}

Analyze 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) 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)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate (CID 91694547) is 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate?
The InChIKey is NVFHLHBHABLBKQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-5-6-7-8-9-10-11-14-21-17(19)12-13-18(20)22-15-16(2)3/h8-9,16H,4-7,10-15H2,1-3H3/b9-8+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate?
1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 4-O-(2-methylpropyl) butanedioate is sourced from PubChem (CID 91694547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).