1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate

C24H38O4 — CID 91720406

IUPAC1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-14-17-27-23(25)21-15-12-13-16-22(21)24(26)28-20(4)18-19(2)3/h12-13,15-16,19-20H,5-11,14,17-18H2,1-4H3
InChIKeySRGWGBVAQOOHIP-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.58
Rot. Bonds14

About 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate

1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate (PubChem CID 91720406) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
PubChem CID91720406
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C
InChIInChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-14-17-27-23(25)21-15-12-13-16-22(21)24(26)28-20(4)18-19(2)3/h12-13,15-16,19-20H,5-11,14,17-18H2,1-4H3
InChIKeySRGWGBVAQOOHIP-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
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
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
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate (CID 91720406) is 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate is CCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)C.
What is the InChIKey of 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
The InChIKey is SRGWGBVAQOOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-14-17-27-23(25)21-15-12-13-16-22(21)24(26)28-20(4)18-19(2)3/h12-13,15-16,19-20H,5-11,14,17-18H2,1-4H3.
What are the key properties of 1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate?
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.58, 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-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).