1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate

C23H36O4 — CID 6423896

IUPAC1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CCC
InChIInChI=1S/C23H36O4/c1-4-6-7-8-9-10-11-14-18-26-22(24)20-16-12-13-17-21(20)23(25)27-19(3)15-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3
InChIKeyTYAPSVJWSRPURJ-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.33
Rot. Bonds14

About 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate

1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate (PubChem CID 6423896) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
PubChem CID6423896
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CCC
InChIInChI=1S/C23H36O4/c1-4-6-7-8-9-10-11-14-18-26-22(24)20-16-12-13-17-21(20)23(25)27-19(3)15-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3
InChIKeyTYAPSVJWSRPURJ-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.33
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 2-O-pentan-2-yl 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

2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate (CID 6423896) is 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CCC.
What is the InChIKey of 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
The InChIKey is TYAPSVJWSRPURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-6-7-8-9-10-11-14-18-26-22(24)20-16-12-13-17-21(20)23(25)27-19(3)15-5-2/h12-13,16-17,19H,4-11,14-15,18H2,1-3H3.
What are the key properties of 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate?
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate has a molecular weight of 376.54 g/mol, XLogP of 6.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).