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

C25H40O4 — CID 91720248

IUPAC1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(3)5-2/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKeyJDFUXTQISYGHEF-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.97
Rot. Bonds16

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

1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate (PubChem CID 91720248) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
PubChem CID91720248
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(3)5-2/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3
InChIKeyJDFUXTQISYGHEF-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.97
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

2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
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
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate (CID 91720248) is 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C)CC.
What is the InChIKey of 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate?
The InChIKey is JDFUXTQISYGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(3)5-2/h14-15,17-18,21H,4-13,16,19-20H2,1-3H3.
What are the key properties of 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate?
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).