1,2-dibutyl-3-(2,3-dimethylphenyl)benzene

C22H30 — CID 174967419

IUPAC1,2-dibutyl-3-(2,3-dimethylphenyl)benzene
SMILESCCCCc1cccc(-c2cccc(C)c2C)c1CCCC
InChIInChI=1S/C22H30/c1-5-7-12-19-13-10-16-22(21(19)14-8-6-2)20-15-9-11-17(3)18(20)4/h9-11,13,15-16H,5-8,12,14H2,1-4H3
InChIKeyIZLLECCWAPLGAV-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.66
Rot. Bonds7

About 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene

1,2-dibutyl-3-(2,3-dimethylphenyl)benzene (PubChem CID 174967419) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene.

Molecular Properties

Compound Name1,2-dibutyl-3-(2,3-dimethylphenyl)benzene
PubChem CID174967419
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1,2-dibutyl-3-(2,3-dimethylphenyl)benzene
SMILESCCCCc1cccc(-c2cccc(C)c2C)c1CCCC
InChIInChI=1S/C22H30/c1-5-7-12-19-13-10-16-22(21(19)14-8-6-2)20-15-9-11-17(3)18(20)4/h9-11,13,15-16H,5-8,12,14H2,1-4H3
InChIKeyIZLLECCWAPLGAV-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene?
The IUPAC name of 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene (CID 174967419) is 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene.
What is the SMILES notation for 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene?
The canonical SMILES for 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene is CCCCc1cccc(-c2cccc(C)c2C)c1CCCC.
What is the InChIKey of 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene?
The InChIKey is IZLLECCWAPLGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-5-7-12-19-13-10-16-22(21(19)14-8-6-2)20-15-9-11-17(3)18(20)4/h9-11,13,15-16H,5-8,12,14H2,1-4H3.
What are the key properties of 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene?
1,2-dibutyl-3-(2,3-dimethylphenyl)benzene has a molecular weight of 294.48 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-(2,3-dimethylphenyl)benzene is sourced from PubChem (CID 174967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).