(2-phenyl-3-propylhexan-2-yl)benzene

C21H28 — CID 139749619

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

About (2-phenyl-3-propylhexan-2-yl)benzene

(2-phenyl-3-propylhexan-2-yl)benzene (PubChem CID 139749619) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is (2-phenyl-3-propylhexan-2-yl)benzene.

Molecular Properties

Compound Name(2-phenyl-3-propylhexan-2-yl)benzene
PubChem CID139749619
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name(2-phenyl-3-propylhexan-2-yl)benzene
SMILESCCCC(CCC)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28/c1-4-12-18(13-5-2)21(3,19-14-8-6-9-15-19)20-16-10-7-11-17-20/h6-11,14-18H,4-5,12-13H2,1-3H3
InChIKeyJWBJXCUYWXXFOL-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

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Related Compounds

[5-(2-butoxyethoxy)-3-[2-(2-butoxyethoxy)ethyl]-2-phenylpentan-2-yl]benzene
CID 173364305
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
(2-methyl-2-phenylhexan-3-yl)hydrazine
CID 105216295
3-methyl-2-phenylhexan-2-amine
CID 107892285
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
(3,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 154351099
(2S)-1-bromo-1,1-diphenylpentan-2-amine
CID 141139312
tert-butylbenzene;hexane
CID 175254424
3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
CID 143472526
7-butyl-9-ethyl-8-phenylhexadecan-8-amine
CID 71195248
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
N,2,4-trimethyl-2-phenylheptan-3-amine
CID 107893976

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-3-propylhexan-2-yl)benzene?
The IUPAC name of (2-phenyl-3-propylhexan-2-yl)benzene (CID 139749619) is (2-phenyl-3-propylhexan-2-yl)benzene.
What is the SMILES notation for (2-phenyl-3-propylhexan-2-yl)benzene?
The canonical SMILES for (2-phenyl-3-propylhexan-2-yl)benzene is CCCC(CCC)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-phenyl-3-propylhexan-2-yl)benzene?
The InChIKey is JWBJXCUYWXXFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-4-12-18(13-5-2)21(3,19-14-8-6-9-15-19)20-16-10-7-11-17-20/h6-11,14-18H,4-5,12-13H2,1-3H3.
What are the key properties of (2-phenyl-3-propylhexan-2-yl)benzene?
(2-phenyl-3-propylhexan-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 (2-phenyl-3-propylhexan-2-yl)benzene is sourced from PubChem (CID 139749619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).