1-[4-(dihydroxymethyl)phenyl]ethanone

C9H10O3 — CID 66714715

IUPAC1-[4-(dihydroxymethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)O)cc1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,9,11-12H,1H3
InChIKeyGRJDAIMLOGTHHZ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.87
Rot. Bonds2

About 1-[4-(dihydroxymethyl)phenyl]ethanone

1-[4-(dihydroxymethyl)phenyl]ethanone (PubChem CID 66714715) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-[4-(dihydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(dihydroxymethyl)phenyl]ethanone
PubChem CID66714715
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1-[4-(dihydroxymethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)O)cc1
InChIInChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,9,11-12H,1H3
InChIKeyGRJDAIMLOGTHHZ-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.87
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

ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
1-[4-(sulfanylamino)phenyl]ethanone
CID 143142211
1-[4-(1-hydroxy-2-methoxyethyl)phenyl]ethanone
CID 173353549
1-[4-[4-(1-hydroxypropyl)phenyl]phenyl]ethanone
CID 91137941
1-[4-[4-(difluoromethyl)phenyl]phenyl]ethanone
CID 22760371
2-(4-acetylphenyl)propanethioic S-acid
CID 87997644
1-[4-(1-methoxyethyl)phenyl]ethanone
CID 12735290
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dihydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(dihydroxymethyl)phenyl]ethanone (CID 66714715) is 1-[4-(dihydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(dihydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(dihydroxymethyl)phenyl]ethanone is CC(=O)c1ccc(C(O)O)cc1.
What is the InChIKey of 1-[4-(dihydroxymethyl)phenyl]ethanone?
The InChIKey is GRJDAIMLOGTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,9,11-12H,1H3.
What are the key properties of 1-[4-(dihydroxymethyl)phenyl]ethanone?
1-[4-(dihydroxymethyl)phenyl]ethanone has a molecular weight of 166.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dihydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 66714715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).