1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol

C22H30O — CID 129092912

IUPAC1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol
SMILESCC(C)CC(c1ccc(C(C)(O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H30O/c1-16(2)15-21(17(3)4)18-11-13-20(14-12-18)22(5,23)19-9-7-6-8-10-19/h6-14,16-17,21,23H,15H2,1-5H3
InChIKeySPXOTGQYZUHUBU-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.73
Rot. Bonds6

About 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol

1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol (PubChem CID 129092912) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol.

Molecular Properties

Compound Name1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol
PubChem CID129092912
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol
SMILESCC(C)CC(c1ccc(C(C)(O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C22H30O/c1-16(2)15-21(17(3)4)18-11-13-20(14-12-18)22(5,23)19-9-7-6-8-10-19/h6-14,16-17,21,23H,15H2,1-5H3
InChIKeySPXOTGQYZUHUBU-UHFFFAOYSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
[4-(2,5-dimethylhexan-3-yl)phenyl]methanol
CID 58807001
2-[4-(5-iodo-2-methylhexan-3-yl)phenyl]-3-methylbutan-2-ol
CID 126639821
1-chloro-4-(2,5-dimethylhexan-3-yl)benzene
CID 123685686
(1R,2R)-4-methyl-1,2-diphenylpentan-1-ol
CID 6976778
[4-(2,5-dimethylhexan-3-yl)phenyl]methyl-trimethylazanium
CID 138495288
1-phenyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 62795392
(3-chloro-2,6-dimethylheptan-4-yl)benzene
CID 79298558
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
3-methyl-3-[(3-methyl-2-phenylbutyl)amino]butan-2-ol
CID 107876430
1-[methyl(4-methylpentan-2-yl)amino]-2-phenylpropan-2-ol
CID 55068286
1-phenyl-1-[4-(trimethylsilylmethyl)phenyl]ethanol
CID 101241893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol?
The IUPAC name of 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol (CID 129092912) is 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol.
What is the SMILES notation for 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol?
The canonical SMILES for 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol is CC(C)CC(c1ccc(C(C)(O)c2ccccc2)cc1)C(C)C.
What is the InChIKey of 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol?
The InChIKey is SPXOTGQYZUHUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-16(2)15-21(17(3)4)18-11-13-20(14-12-18)22(5,23)19-9-7-6-8-10-19/h6-14,16-17,21,23H,15H2,1-5H3.
What are the key properties of 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol?
1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol has a molecular weight of 310.48 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylhexan-3-yl)phenyl]-1-phenylethanol is sourced from PubChem (CID 129092912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).