1-O-decyl 4-O-(4-methylpentyl) butanedioate

C20H38O4 — CID 91702254

IUPAC1-O-decyl 4-O-(4-methylpentyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h18H,4-17H2,1-3H3
InChIKeyZAFFXVYQXDDSQI-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds16

About 1-O-decyl 4-O-(4-methylpentyl) butanedioate

1-O-decyl 4-O-(4-methylpentyl) butanedioate (PubChem CID 91702254) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-O-decyl 4-O-(4-methylpentyl) butanedioate.

Molecular Properties

Compound Name1-O-decyl 4-O-(4-methylpentyl) butanedioate
PubChem CID91702254
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-O-decyl 4-O-(4-methylpentyl) butanedioate
SMILESCCCCCCCCCCOC(=O)CCC(=O)OCCCC(C)C
InChIInChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h18H,4-17H2,1-3H3
InChIKeyZAFFXVYQXDDSQI-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-decyl 4-O-(4-methylpentyl) butanedioate 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

1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 4-O-(4-methylpentyl) butanedioate?
The IUPAC name of 1-O-decyl 4-O-(4-methylpentyl) butanedioate (CID 91702254) is 1-O-decyl 4-O-(4-methylpentyl) butanedioate.
What is the SMILES notation for 1-O-decyl 4-O-(4-methylpentyl) butanedioate?
The canonical SMILES for 1-O-decyl 4-O-(4-methylpentyl) butanedioate is CCCCCCCCCCOC(=O)CCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-decyl 4-O-(4-methylpentyl) butanedioate?
The InChIKey is ZAFFXVYQXDDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-5-6-7-8-9-10-11-16-23-19(21)14-15-20(22)24-17-12-13-18(2)3/h18H,4-17H2,1-3H3.
What are the key properties of 1-O-decyl 4-O-(4-methylpentyl) butanedioate?
1-O-decyl 4-O-(4-methylpentyl) butanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 4-O-(4-methylpentyl) butanedioate is sourced from PubChem (CID 91702254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).