1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one

C9H10O4 — CID 57446925

IUPAC1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
SMILESO=C(CCO)c1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,10,12-13H,3-4H2
InChIKeyRPNXDEQHSFSAHF-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.66
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one

1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one (PubChem CID 57446925) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
PubChem CID57446925
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
SMILESO=C(CCO)c1ccc(O)c(O)c1
InChIInChI=1S/C9H10O4/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,10,12-13H,3-4H2
InChIKeyRPNXDEQHSFSAHF-UHFFFAOYSA-N
XLogP0.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.66
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

3-hydroxy-1-[4-(3-hydroxypropanoyl)phenyl]propan-1-one
CID 168820225
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-2-(4-fluorophenyl)ethanone
CID 46881771
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
1-(3,4-dihydroxyphenyl)-5-(4-hydroxybut-2-enoxy)pentan-1-one
CID 57037088
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one (CID 57446925) is 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one is O=C(CCO)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one?
The InChIKey is RPNXDEQHSFSAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,10,12-13H,3-4H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one?
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one has a molecular weight of 182.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one is sourced from PubChem (CID 57446925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).