1-[4-(1,1-dihydroxyethyl)phenyl]ethanone

C10H12O3 — CID 143592266

IUPAC1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(O)O)cc1
InChIInChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(2,12)13/h3-6,12-13H,1-2H3
InChIKeyCRHLUWLADGXCMI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.05
Rot. Bonds2

About 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone

1-[4-(1,1-dihydroxyethyl)phenyl]ethanone (PubChem CID 143592266) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
PubChem CID143592266
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(O)O)cc1
InChIInChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(2,12)13/h3-6,12-13H,1-2H3
InChIKeyCRHLUWLADGXCMI-UHFFFAOYSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(2-azidopropan-2-yl)phenyl]ethanone
CID 167275403
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
4-acetyl(11C)benzoic acid
CID 11205952
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
[1-[[1-acetyloxy-1-(4-acetylphenyl)ethyl]diazenyl]-1-(4-acetylphenyl)ethyl] acetate
CID 123994447
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
1-(2-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone
CID 160581245
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
1-[4-(4-acetylphenyl)phenyl]-2,2-dimethylpropan-1-one
CID 90181841

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone (CID 143592266) is 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone is CC(=O)c1ccc(C(C)(O)O)cc1.
What is the InChIKey of 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone?
The InChIKey is CRHLUWLADGXCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)8-3-5-9(6-4-8)10(2,12)13/h3-6,12-13H,1-2H3.
What are the key properties of 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone?
1-[4-(1,1-dihydroxyethyl)phenyl]ethanone has a molecular weight of 180.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dihydroxyethyl)phenyl]ethanone is sourced from PubChem (CID 143592266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).