dibutyl benzene-1,2-dicarboxylate

C32H44O8 — CID 69108201

IUPACdibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/2C16H22O4/c2*1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h2*7-10H,3-6,11-12H2,1-2H3
InChIKeyGYYNKVUPNNEHDM-UHFFFAOYSA-N
MW556.70 g/mol
LogP7.20
Rot. Bonds16

About dibutyl benzene-1,2-dicarboxylate

dibutyl benzene-1,2-dicarboxylate (PubChem CID 69108201) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl benzene-1,2-dicarboxylate
PubChem CID69108201
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Namedibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/2C16H22O4/c2*1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h2*7-10H,3-6,11-12H2,1-2H3
InChIKeyGYYNKVUPNNEHDM-UHFFFAOYSA-N
XLogP7.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,2-dicarboxylate?
The IUPAC name of dibutyl benzene-1,2-dicarboxylate (CID 69108201) is dibutyl benzene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl benzene-1,2-dicarboxylate?
The canonical SMILES for dibutyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCCCC.CCCCOC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of dibutyl benzene-1,2-dicarboxylate?
The InChIKey is GYYNKVUPNNEHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22O4/c2*1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h2*7-10H,3-6,11-12H2,1-2H3.
What are the key properties of dibutyl benzene-1,2-dicarboxylate?
dibutyl benzene-1,2-dicarboxylate has a molecular weight of 556.70 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 69108201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).