(3-methyl-2-phenyloctan-2-yl)benzene

C21H28 — CID 174435866

IUPAC(3-methyl-2-phenyloctan-2-yl)benzene
SMILESCCCCCC(C)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28/c1-4-5-8-13-18(2)21(3,19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-7,9-12,14-18H,4-5,8,13H2,1-3H3
InChIKeyCUKRVELTLPXVBS-UHFFFAOYSA-N
MW280.46 g/mol
LogP6.21
Rot. Bonds7

About (3-methyl-2-phenyloctan-2-yl)benzene

(3-methyl-2-phenyloctan-2-yl)benzene (PubChem CID 174435866) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is (3-methyl-2-phenyloctan-2-yl)benzene.

Molecular Properties

Compound Name(3-methyl-2-phenyloctan-2-yl)benzene
PubChem CID174435866
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name(3-methyl-2-phenyloctan-2-yl)benzene
SMILESCCCCCC(C)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28/c1-4-5-8-13-18(2)21(3,19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-7,9-12,14-18H,4-5,8,13H2,1-3H3
InChIKeyCUKRVELTLPXVBS-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 56.21
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

2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
tert-butylbenzene;hexane
CID 175254424
(2-phenyl-3-propylhexan-2-yl)benzene
CID 139749619
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
2-methyl-2-phenylnonan-3-amine
CID 63420123
7-butyl-9-ethyl-8-phenylhexadecan-8-amine
CID 71195248
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
1-(octan-2-ylamino)-2-phenylpropan-2-ol
CID 62373527
3-methyl-2-phenoxynonadecan-2-amine;hydrochloride
CID 175368609
1-phenyl-2-propan-2-yldecane-1,1-diol
CID 151363908
[5-(2-butoxyethoxy)-3-[2-(2-butoxyethoxy)ethyl]-2-phenylpentan-2-yl]benzene
CID 173364305

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-phenyloctan-2-yl)benzene?
The IUPAC name of (3-methyl-2-phenyloctan-2-yl)benzene (CID 174435866) is (3-methyl-2-phenyloctan-2-yl)benzene.
What is the SMILES notation for (3-methyl-2-phenyloctan-2-yl)benzene?
The canonical SMILES for (3-methyl-2-phenyloctan-2-yl)benzene is CCCCCC(C)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-methyl-2-phenyloctan-2-yl)benzene?
The InChIKey is CUKRVELTLPXVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-4-5-8-13-18(2)21(3,19-14-9-6-10-15-19)20-16-11-7-12-17-20/h6-7,9-12,14-18H,4-5,8,13H2,1-3H3.
What are the key properties of (3-methyl-2-phenyloctan-2-yl)benzene?
(3-methyl-2-phenyloctan-2-yl)benzene has a molecular weight of 280.46 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-phenyloctan-2-yl)benzene is sourced from PubChem (CID 174435866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).