2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate

C31H52O4 — CID 91719849

IUPAC2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C
InChIInChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,22-23,27H,4-18,21,24-26H2,1-3H3
InChIKeyVJAJYCKTKUEFFG-UHFFFAOYSA-N
MW488.75 g/mol
LogP9.31
Rot. Bonds22

About 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate

2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate (PubChem CID 91719849) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
PubChem CID91719849
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C
InChIInChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,22-23,27H,4-18,21,24-26H2,1-3H3
InChIKeyVJAJYCKTKUEFFG-UHFFFAOYSA-N
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate 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

bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate (CID 91719849) is 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)C.
What is the InChIKey of 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
The InChIKey is VJAJYCKTKUEFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,22-23,27H,4-18,21,24-26H2,1-3H3.
What are the key properties of 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate?
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate has a molecular weight of 488.75 g/mol, XLogP of 9.31, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).