2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate

C25H38O4 — CID 174739456

IUPAC2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21-16-11-10-12-17-21/h13-14,18-19,21H,2-12,15-17,20H2,1H3
InChIKeyPPSZDOOQAFOBRW-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.86
Rot. Bonds13

About 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate

2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate (PubChem CID 174739456) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
PubChem CID174739456
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21-16-11-10-12-17-21/h13-14,18-19,21H,2-12,15-17,20H2,1H3
InChIKeyPPSZDOOQAFOBRW-UHFFFAOYSA-N
XLogP6.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.86
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-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
CID 159265415
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate (CID 174739456) is 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate?
The InChIKey is PPSZDOOQAFOBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-15-20-28-24(26)22-18-13-14-19-23(22)25(27)29-21-16-11-10-12-17-21/h13-14,18-19,21H,2-12,15-17,20H2,1H3.
What are the key properties of 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate?
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate has a molecular weight of 402.58 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174739456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).