2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene

C24H42 — CID 164595058

IUPAC2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
SMILESCc1cccc(CCCCC(C)(C)C)c1CCCCCC(C)(C)C
InChIInChI=1S/C24H42/c1-20-14-13-16-21(15-10-12-19-24(5,6)7)22(20)17-9-8-11-18-23(2,3)4/h13-14,16H,8-12,15,17-19H2,1-7H3
InChIKeyNBJLPCDSVFWMQX-UHFFFAOYSA-N
MW330.60 g/mol
LogP7.90
Rot. Bonds9

About 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene

2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene (PubChem CID 164595058) has the molecular formula C24H42 and a molecular weight of 330.60 g/mol. Its IUPAC name is 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene.

Molecular Properties

Compound Name2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
PubChem CID164595058
Molecular FormulaC24H42
Molecular Weight330.60 g/mol
Exact Mass330.33
IUPAC Name2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene
SMILESCc1cccc(CCCCC(C)(C)C)c1CCCCCC(C)(C)C
InChIInChI=1S/C24H42/c1-20-14-13-16-21(15-10-12-19-24(5,6)7)22(20)17-9-8-11-18-23(2,3)4/h13-14,16H,8-12,15,17-19H2,1-7H3
InChIKeyNBJLPCDSVFWMQX-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.60
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihexyl-3-methylbenzene
CID 15920121
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
9,10-bis(10,10-dimethylundecyl)anthracene
CID 150041861
4-(6,6-dimethylheptyl)-3-(7,7-dimethyloctyl)benzene-1,2-diol
CID 170103878
4-(5,5-dimethylhexyl)-1-(7,7-dimethyloctyl)-2,3,5-trimethylbenzene
CID 174103758
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2,6-bis(4,4-dimethylpentyl)phenol
CID 170103636
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene?
The IUPAC name of 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene (CID 164595058) is 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene.
What is the SMILES notation for 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene?
The canonical SMILES for 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene is Cc1cccc(CCCCC(C)(C)C)c1CCCCCC(C)(C)C.
What is the InChIKey of 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene?
The InChIKey is NBJLPCDSVFWMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42/c1-20-14-13-16-21(15-10-12-19-24(5,6)7)22(20)17-9-8-11-18-23(2,3)4/h13-14,16H,8-12,15,17-19H2,1-7H3.
What are the key properties of 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene?
2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene has a molecular weight of 330.60 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylheptyl)-1-(5,5-dimethylhexyl)-3-methylbenzene is sourced from PubChem (CID 164595058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).