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

C21H32O4 — CID 91719684

IUPAC2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)(C)C
InChIInChI=1S/C21H32O4/c1-6-7-8-11-14-24-19(22)17-12-9-10-13-18(17)20(23)25-16(2)15-21(3,4)5/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3
InChIKeyUDMWWUAMAQLVBW-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.41
Rot. Bonds9

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

2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate (PubChem CID 91719684) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
PubChem CID91719684
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)(C)C
InChIInChI=1S/C21H32O4/c1-6-7-8-11-14-24-19(22)17-12-9-10-13-18(17)20(23)25-16(2)15-21(3,4)5/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3
InChIKeyUDMWWUAMAQLVBW-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'}

Analyze 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
2-O-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 1-O-pentyl benzene-1,2-dicarboxylate
CID 91719693
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
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

Frequently Asked Questions

What is the IUPAC name of 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate (CID 91719684) is 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OC(C)CC(C)(C)C.
What is the InChIKey of 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate?
The InChIKey is UDMWWUAMAQLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-7-8-11-14-24-19(22)17-12-9-10-13-18(17)20(23)25-16(2)15-21(3,4)5/h9-10,12-13,16H,6-8,11,14-15H2,1-5H3.
What are the key properties of 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate?
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-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 2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).