4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate

C21H32O4 — CID 91737111

IUPAC4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)(C)C)cc1
InChIInChI=1S/C21H32O4/c1-6-8-9-10-15-24-19(22)16-11-13-17(14-12-16)20(23)25-18(7-2)21(3,4)5/h11-14,18H,6-10,15H2,1-5H3
InChIKeyCBOUFNZHMQHDHG-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.41
Rot. Bonds9

About 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate

4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91737111) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91737111
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)(C)C)cc1
InChIInChI=1S/C21H32O4/c1-6-8-9-10-15-24-19(22)16-11-13-17(14-12-16)20(23)25-18(7-2)21(3,4)5/h11-14,18H,6-10,15H2,1-5H3
InChIKeyCBOUFNZHMQHDHG-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.41
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

4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
tridecyl 4-tert-butylbenzoate
CID 91724016
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate (CID 91737111) is 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OC(CC)C(C)(C)C)cc1.
What is the InChIKey of 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is CBOUFNZHMQHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-8-9-10-15-24-19(22)16-11-13-17(14-12-16)20(23)25-18(7-2)21(3,4)5/h11-14,18H,6-10,15H2,1-5H3.
What are the key properties of 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91737111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).