2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene

C22H30 — CID 141351785

IUPAC2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
SMILESCCCCCCc1c(C)cccc1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30/c1-5-6-7-11-16-20-18(2)13-12-17-21(20)22(3,4)19-14-9-8-10-15-19/h8-10,12-15,17H,5-7,11,16H2,1-4H3
InChIKeyAWORJCFEKXJKGT-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.44
Rot. Bonds7

About 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene

2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene (PubChem CID 141351785) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene.

Molecular Properties

Compound Name2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
PubChem CID141351785
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
SMILESCCCCCCc1c(C)cccc1C(C)(C)c1ccccc1
InChIInChI=1S/C22H30/c1-5-6-7-11-16-20-18(2)13-12-17-21(20)22(3,4)19-14-9-8-10-15-19/h8-10,12-15,17H,5-7,11,16H2,1-4H3
InChIKeyAWORJCFEKXJKGT-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
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

2-benzyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
CID 173430654
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
2-[2-(2,3-dihexylphenyl)propan-2-yl]phenol
CID 66866652
4-butyl-3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866749
4-butyl-3-dodecyl-2-(2-phenylpropan-2-yl)phenol
CID 66866156
1,2-dihexyl-3-methylbenzene
CID 15920121
2-hexyl-3-methylphenol
CID 28322
3-dodecyl-4-hexyl-2-(2-phenylpropan-2-yl)phenol
CID 66866753
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
tert-butylbenzene;hexane
CID 175254424
3-heptyl-2-(2-phenylpropan-2-yl)-4-propylphenol
CID 66865536

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene?
The IUPAC name of 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene (CID 141351785) is 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene.
What is the SMILES notation for 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene?
The canonical SMILES for 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene is CCCCCCc1c(C)cccc1C(C)(C)c1ccccc1.
What is the InChIKey of 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene?
The InChIKey is AWORJCFEKXJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-5-6-7-11-16-20-18(2)13-12-17-21(20)22(3,4)19-14-9-8-10-15-19/h8-10,12-15,17H,5-7,11,16H2,1-4H3.
What are the key properties of 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene?
2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene has a molecular weight of 294.48 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-3-(2-phenylpropan-2-yl)benzene is sourced from PubChem (CID 141351785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).