2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate

C24H38O4 — CID 91720190

IUPAC2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC
InChIInChI=1S/C24H38O4/c1-4-6-7-8-9-10-11-12-15-18-27-23(25)21-16-13-14-17-22(21)24(26)28-19-20(3)5-2/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyRXXSZPIQNRRJQX-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.58
Rot. Bonds15

About 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate

2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 91720190) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID91720190
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC
InChIInChI=1S/C24H38O4/c1-4-6-7-8-9-10-11-12-15-18-27-23(25)21-16-13-14-17-22(21)24(26)28-19-20(3)5-2/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3
InChIKeyRXXSZPIQNRRJQX-UHFFFAOYSA-N
XLogP6.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
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
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate (CID 91720190) is 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC.
What is the InChIKey of 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is RXXSZPIQNRRJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-4-6-7-8-9-10-11-12-15-18-27-23(25)21-16-13-14-17-22(21)24(26)28-19-20(3)5-2/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3.
What are the key properties of 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 390.56 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).