dibutyl benzene-1,3-dicarboxylate

C16H22O4 — CID 18405

IUPACdibutyl benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyGOPWOUQJIMLDDM-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds8

About dibutyl benzene-1,3-dicarboxylate

dibutyl benzene-1,3-dicarboxylate (PubChem CID 18405) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dibutyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl benzene-1,3-dicarboxylate
PubChem CID18405
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedibutyl benzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(=O)OCCCC)c1
InChIInChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyGOPWOUQJIMLDDM-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dibutyl benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Diisobutyl phthalate
CID 6782
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Di(2-ethylhexyl) phthalate
CID 8343
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,3-dicarboxylate?
The IUPAC name of dibutyl benzene-1,3-dicarboxylate (CID 18405) is dibutyl benzene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl benzene-1,3-dicarboxylate?
The canonical SMILES for dibutyl benzene-1,3-dicarboxylate is CCCCOC(=O)c1cccc(C(=O)OCCCC)c1.
What is the InChIKey of dibutyl benzene-1,3-dicarboxylate?
The InChIKey is GOPWOUQJIMLDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3.
What are the key properties of dibutyl benzene-1,3-dicarboxylate?
dibutyl benzene-1,3-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 18405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).