1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one

C15H22O2 — CID 161299930

IUPAC1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1ccccc1CCO
InChIInChI=1S/C15H22O2/c1-15(2,3)14(17)9-8-12-6-4-5-7-13(12)10-11-16/h4-7,16H,8-11H2,1-3H3
InChIKeyQIRWEZXZWPPSGE-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one

1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one (PubChem CID 161299930) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
PubChem CID161299930
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCc1ccccc1CCO
InChIInChI=1S/C15H22O2/c1-15(2,3)14(17)9-8-12-6-4-5-7-13(12)10-11-16/h4-7,16H,8-11H2,1-3H3
InChIKeyQIRWEZXZWPPSGE-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-4,4-dimethylpentan-3-one
CID 64502669
4,4-dimethyl-1-(2-propoxyphenyl)pentan-3-one
CID 113438515
1-(2-amino-3-pyridinyl)-4,4-dimethylpentan-3-one
CID 64503842
2-[2-(2-fluoro-2-methylpropyl)phenyl]ethanol
CID 117286474
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
1-(2-chlorophenyl)-4,4-dimethylhexan-3-one
CID 91135576
1-[2-(2-hydroxyethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 102015926
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
1-(2,6-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 43370354
2-[2-[2-(2-methylphenyl)ethyl]phenyl]ethanol
CID 44723654
4,4-dimethyl-1-[4-[(2-methylphenyl)methoxy]phenyl]pentan-3-one
CID 82184863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one (CID 161299930) is 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCc1ccccc1CCO.
What is the InChIKey of 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one?
The InChIKey is QIRWEZXZWPPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)14(17)9-8-12-6-4-5-7-13(12)10-11-16/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one?
1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one has a molecular weight of 234.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 161299930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).