bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate

C30H34O4 — CID 175027076

IUPACbis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
SMILESCc1ccccc1CCCCOC(=O)c1ccccc1C(=O)OCCCCc1ccccc1C
InChIInChI=1S/C30H34O4/c1-23-13-3-5-15-25(23)17-9-11-21-33-29(31)27-19-7-8-20-28(27)30(32)34-22-12-10-18-26-16-6-4-14-24(26)2/h3-8,13-16,19-20H,9-12,17-18,21-22H2,1-2H3
InChIKeyGHXJCZWQMSDFKL-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.66
Rot. Bonds12

About bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate

bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate (PubChem CID 175027076) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
PubChem CID175027076
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Namebis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
SMILESCc1ccccc1CCCCOC(=O)c1ccccc1C(=O)OCCCCc1ccccc1C
InChIInChI=1S/C30H34O4/c1-23-13-3-5-15-25(23)17-9-11-21-33-29(31)27-19-7-8-20-28(27)30(32)34-22-12-10-18-26-16-6-4-14-24(26)2/h3-8,13-16,19-20H,9-12,17-18,21-22H2,1-2H3
InChIKeyGHXJCZWQMSDFKL-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.66
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-(2-methylphenyl)butyl acetate
CID 145430143
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
tridecyl 2-methylbenzoate
CID 530568
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
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
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 bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate (CID 175027076) is bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate is Cc1ccccc1CCCCOC(=O)c1ccccc1C(=O)OCCCCc1ccccc1C.
What is the InChIKey of bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate?
The InChIKey is GHXJCZWQMSDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-23-13-3-5-15-25(23)17-9-11-21-33-29(31)27-19-7-8-20-28(27)30(32)34-22-12-10-18-26-16-6-4-14-24(26)2/h3-8,13-16,19-20H,9-12,17-18,21-22H2,1-2H3.
What are the key properties of bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate?
bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate has a molecular weight of 458.60 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 175027076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).