bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate

C22H34O4 — CID 69016024

IUPACbis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)(C)C
InChIInChI=1S/C22H34O4/c1-21(2,3)13-9-15-25-19(23)17-11-7-8-12-18(17)20(24)26-16-10-14-22(4,5)6/h7-8,11-12H,9-10,13-16H2,1-6H3
InChIKeyZIBRWBKXRXRGAJ-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.65
Rot. Bonds8

About bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate

bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate (PubChem CID 69016024) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
PubChem CID69016024
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)(C)C
InChIInChI=1S/C22H34O4/c1-21(2,3)13-9-15-25-19(23)17-11-7-8-12-18(17)20(24)26-16-10-14-22(4,5)6/h7-8,11-12H,9-10,13-16H2,1-6H3
InChIKeyZIBRWBKXRXRGAJ-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.65
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

4,4-dimethylpentyl benzoate
CID 138733970
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
CID 131983572
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate (CID 69016024) is bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate is CC(C)(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)(C)C.
What is the InChIKey of bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate?
The InChIKey is ZIBRWBKXRXRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-21(2,3)13-9-15-25-19(23)17-11-7-8-12-18(17)20(24)26-16-10-14-22(4,5)6/h7-8,11-12H,9-10,13-16H2,1-6H3.
What are the key properties of bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate?
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate has a molecular weight of 362.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 69016024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).