1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one

C13H16O5 — CID 71378511

IUPAC1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one
SMILESCC(=O)c1cccc(C(=O)C(CO)(CO)CO)c1
InChIInChI=1S/C13H16O5/c1-9(17)10-3-2-4-11(5-10)12(18)13(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3
InChIKeyLHVUXAAQLZPMCM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.04
Rot. Bonds6

About 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one

1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one (PubChem CID 71378511) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one
PubChem CID71378511
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one
SMILESCC(=O)c1cccc(C(=O)C(CO)(CO)CO)c1
InChIInChI=1S/C13H16O5/c1-9(17)10-3-2-4-11(5-10)12(18)13(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3
InChIKeyLHVUXAAQLZPMCM-UHFFFAOYSA-N
XLogP0.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-acetylbenzoate
CID 15094405
ethyl 3-acetylbenzoate
CID 11298463
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
CID 11816526
1-[3-(1,1,2-trifluoroethyl)phenyl]ethanone
CID 70664342
propyl 3-acetylbenzoate
CID 153251461
1-[3-[(3-chlorophenyl)methyl]phenyl]ethanone
CID 10705500
1-[3-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 121493701
sodium 3-acetylphenolate
CID 23687390
3-(3-acetylphenyl)-1,1-bis(2-hydroxyethyl)urea
CID 61347604

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one?
The IUPAC name of 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one (CID 71378511) is 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one.
What is the SMILES notation for 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one?
The canonical SMILES for 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one is CC(=O)c1cccc(C(=O)C(CO)(CO)CO)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one?
The InChIKey is LHVUXAAQLZPMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(17)10-3-2-4-11(5-10)12(18)13(6-14,7-15)8-16/h2-5,14-16H,6-8H2,1H3.
What are the key properties of 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one?
1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one has a molecular weight of 252.27 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-hydroxy-2,2-bis(hydroxymethyl)propan-1-one is sourced from PubChem (CID 71378511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).