1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one

C13H18O2 — CID 58128890

IUPAC1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
SMILESCC(C)(C)CC(=O)C(O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3
InChIKeyCHTZPCIAKVRBON-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.73
Rot. Bonds3

About 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one

1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one (PubChem CID 58128890) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one.

Molecular Properties

Compound Name1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
PubChem CID58128890
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one
SMILESCC(C)(C)CC(=O)C(O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3
InChIKeyCHTZPCIAKVRBON-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethylpropyl (2R)-2-hydroxy-2-phenylacetate
CID 175069063
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(5R)-5-hydroxy-4-oxo-5-phenylpentanoate
CID 102191260
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
1-amino-5,5-dimethyl-1-phenylhexan-2-one
CID 116551117
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
1-hydroxy-1-phenylhept-5-yn-2-one
CID 22013177
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one?
The IUPAC name of 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one (CID 58128890) is 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one.
What is the SMILES notation for 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one?
The canonical SMILES for 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one is CC(C)(C)CC(=O)C(O)c1ccccc1.
What is the InChIKey of 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one?
The InChIKey is CHTZPCIAKVRBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)9-11(14)12(15)10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3.
What are the key properties of 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one?
1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,4-dimethyl-1-phenylpentan-2-one is sourced from PubChem (CID 58128890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).