1,3-dimethyl-2-(3-methylbutyl)benzene

C13H20 — CID 59833052

IUPAC1,3-dimethyl-2-(3-methylbutyl)benzene
SMILESCc1cccc(C)c1CCC(C)C
InChIInChI=1S/C13H20/c1-10(2)8-9-13-11(3)6-5-7-12(13)4/h5-7,10H,8-9H2,1-4H3
InChIKeyQNJDIOYPEPULEK-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.89
Rot. Bonds3

About 1,3-dimethyl-2-(3-methylbutyl)benzene

1,3-dimethyl-2-(3-methylbutyl)benzene (PubChem CID 59833052) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-methylbutyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-(3-methylbutyl)benzene
PubChem CID59833052
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,3-dimethyl-2-(3-methylbutyl)benzene
SMILESCc1cccc(C)c1CCC(C)C
InChIInChI=1S/C13H20/c1-10(2)8-9-13-11(3)6-5-7-12(13)4/h5-7,10H,8-9H2,1-4H3
InChIKeyQNJDIOYPEPULEK-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-methyl-2-(4-methylpentyl)phenol
CID 23036638
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
2-methyl-6-(3-methylbutyl)aniline
CID 105437241
2-[2-[2-(2,6-dimethylphenyl)ethoxy]ethyl]-1,3-dimethylbenzene
CID 139601622
3-methyl-2-(2-methylpropyl)aniline
CID 21420803
3-(2,6-dimethylphenyl)propanal
CID 73014071
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
N,3-dimethyl-2-(3-methylhexyl)aniline
CID 70562888
1,4-dimethyl-2-(3-methylbutyl)benzimidazole
CID 22734749
5-(2-methoxy-6-methylphenyl)pentane-2,3-diol
CID 83923964

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(3-methylbutyl)benzene?
The IUPAC name of 1,3-dimethyl-2-(3-methylbutyl)benzene (CID 59833052) is 1,3-dimethyl-2-(3-methylbutyl)benzene.
What is the SMILES notation for 1,3-dimethyl-2-(3-methylbutyl)benzene?
The canonical SMILES for 1,3-dimethyl-2-(3-methylbutyl)benzene is Cc1cccc(C)c1CCC(C)C.
What is the InChIKey of 1,3-dimethyl-2-(3-methylbutyl)benzene?
The InChIKey is QNJDIOYPEPULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10(2)8-9-13-11(3)6-5-7-12(13)4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-2-(3-methylbutyl)benzene?
1,3-dimethyl-2-(3-methylbutyl)benzene has a molecular weight of 176.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(3-methylbutyl)benzene is sourced from PubChem (CID 59833052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).