dibutyl benzene-1,2-dicarboxylate

C16H22O4 — CID 3026

💊View drug profile → dibutylphthalate
IUPACdibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyDOIRQSBPFJWKBE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.60
Rot. Bonds8

About dibutyl benzene-1,2-dicarboxylate

dibutyl benzene-1,2-dicarboxylate (PubChem CID 3026) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dibutyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl benzene-1,2-dicarboxylate
PubChem CID3026
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedibutyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyDOIRQSBPFJWKBE-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'}

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Phthalic Acid
CID 1017
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347

Frequently Asked Questions

What is the IUPAC name of dibutyl benzene-1,2-dicarboxylate?
The IUPAC name of dibutyl benzene-1,2-dicarboxylate (CID 3026) 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.
What is the InChIKey of dibutyl benzene-1,2-dicarboxylate?
The InChIKey is DOIRQSBPFJWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,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 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-1,2-dicarboxylate is sourced from PubChem (CID 3026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).