1-(3,4,5-trihydroxyphenyl)propan-2-one

C9H10O4 — CID 55250541

IUPAC1-(3,4,5-trihydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,2H2,1H3
InChIKeyZKLAFCMKZKUDJT-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.93
Rot. Bonds2

About 1-(3,4,5-trihydroxyphenyl)propan-2-one

1-(3,4,5-trihydroxyphenyl)propan-2-one (PubChem CID 55250541) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-(3,4,5-trihydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3,4,5-trihydroxyphenyl)propan-2-one
PubChem CID55250541
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-(3,4,5-trihydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H10O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,2H2,1H3
InChIKeyZKLAFCMKZKUDJT-UHFFFAOYSA-N
XLogP0.93
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-5-hydroxy-4-methoxyphenyl)propan-2-one
CID 117287591
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502
1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
CID 117308087
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
1-[3-hydroxy-4-(methoxymethoxy)phenyl]propan-2-one
CID 154190128
1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trihydroxyphenyl)propan-2-one?
The IUPAC name of 1-(3,4,5-trihydroxyphenyl)propan-2-one (CID 55250541) is 1-(3,4,5-trihydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3,4,5-trihydroxyphenyl)propan-2-one?
The canonical SMILES for 1-(3,4,5-trihydroxyphenyl)propan-2-one is CC(=O)Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-(3,4,5-trihydroxyphenyl)propan-2-one?
The InChIKey is ZKLAFCMKZKUDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(10)2-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,2H2,1H3.
What are the key properties of 1-(3,4,5-trihydroxyphenyl)propan-2-one?
1-(3,4,5-trihydroxyphenyl)propan-2-one has a molecular weight of 182.17 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trihydroxyphenyl)propan-2-one is sourced from PubChem (CID 55250541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).