4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene

C21H28 — CID 58775966

IUPAC4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
SMILESCCC(CC)(c1ccc(C)c(C)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28/c1-7-21(8-2,19-11-9-15(3)17(5)13-19)20-12-10-16(4)18(6)14-20/h9-14H,7-8H2,1-6H3
InChIKeyPVAXYDPXHRVYRV-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.03
Rot. Bonds4

About 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene

4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene (PubChem CID 58775966) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
PubChem CID58775966
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene
SMILESCCC(CC)(c1ccc(C)c(C)c1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H28/c1-7-21(8-2,19-11-9-15(3)17(5)13-19)20-12-10-16(4)18(6)14-20/h9-14H,7-8H2,1-6H3
InChIKeyPVAXYDPXHRVYRV-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline
CID 59136509
1-[(E)-3,3-dimethylpent-1-enyl]-4-[1-(3,4-dimethylphenyl)-1-ethylpropyl]-2-methylbenzene
CID 143107132
3-(3,4-dimethylphenyl)-2-methylpentan-3-amine
CID 62550637
2-(3,4-dimethylphenyl)-1-ethoxypropan-2-ol
CID 79568334
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenol
CID 71712304
2-(3,4-dimethylphenyl)decan-2-ol
CID 65147034
4-[3-(4-hydroxy-3-methoxyphenyl)pentan-3-yl]-2-methoxyphenol
CID 118523796
4-[2-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;1-methyl-4-(4-methylphenoxy)benzene
CID 159088211
4-[3-(4-methoxyphenyl)pentan-3-yl]-2-methylphenol
CID 58775978
1-methyl-2,4-bis(2-methylbutan-2-yl)benzene
CID 20667880
2-(3,4-dimethylphenyl)-2-fluoropentan-1-amine
CID 112567938
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene (CID 58775966) is 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene is CCC(CC)(c1ccc(C)c(C)c1)c1ccc(C)c(C)c1.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene?
The InChIKey is PVAXYDPXHRVYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-7-21(8-2,19-11-9-15(3)17(5)13-19)20-12-10-16(4)18(6)14-20/h9-14H,7-8H2,1-6H3.
What are the key properties of 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene?
4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene has a molecular weight of 280.45 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)pentan-3-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 58775966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).