1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one

C36H40O10 — CID 174562229

IUPAC1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC(=O)c1ccc(O)cc1.CC(=O)c1cccc(O)c1.CCC(=O)c1ccccc1O.O=C(CO)c1ccccc1
InChIInChI=1S/C9H10O2.3C8H8O2.C3H6O2/c1-2-8(10)7-5-3-4-6-9(7)11;1-6(9)7-2-4-8(10)5-3-7;1-6(9)7-3-2-4-8(10)5-7;9-6-8(10)7-4-2-1-3-5-7;1-3(5)2-4/h3-6,11H,2H2,1H3;2*2-5,10H,1H3;1-5,9H,6H2;4H,2H2,1H3
InChIKeyAISIMXKTEMQBDI-UHFFFAOYSA-N
MW632.71 g/mol
LogP5.60
Rot. Bonds7

About 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one

1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one (PubChem CID 174562229) has the molecular formula C36H40O10 and a molecular weight of 632.71 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one
PubChem CID174562229
Molecular FormulaC36H40O10
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Name1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one
SMILESCC(=O)CO.CC(=O)c1ccc(O)cc1.CC(=O)c1cccc(O)c1.CCC(=O)c1ccccc1O.O=C(CO)c1ccccc1
InChIInChI=1S/C9H10O2.3C8H8O2.C3H6O2/c1-2-8(10)7-5-3-4-6-9(7)11;1-6(9)7-2-4-8(10)5-3-7;1-6(9)7-3-2-4-8(10)5-7;9-6-8(10)7-4-2-1-3-5-7;1-3(5)2-4/h3-6,11H,2H2,1H3;2*2-5,10H,1H3;1-5,9H,6H2;4H,2H2,1H3
InChIKeyAISIMXKTEMQBDI-UHFFFAOYSA-N
XLogP5.60
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(2-hydroxyphenyl)ethanone;1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone
CID 158730287
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
benzene;2-hydroxy-1-phenylethanone
CID 174663024
acetic acid;(3-hydroxyphenyl)-[4-(4-hydroxyphenyl)phenyl]methanone
CID 86741070
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1-phenyl(111C)propan-1-one
CID 11159350
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
butane;(4-hydroxyphenyl)-phenylmethanone
CID 70634619
bis(1-(2-hydroxyphenyl)propan-1-one);3-methylpentane
CID 91487886

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one?
The IUPAC name of 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one (CID 174562229) is 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one.
What is the SMILES notation for 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one?
The canonical SMILES for 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one is CC(=O)CO.CC(=O)c1ccc(O)cc1.CC(=O)c1cccc(O)c1.CCC(=O)c1ccccc1O.O=C(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one?
The InChIKey is AISIMXKTEMQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.3C8H8O2.C3H6O2/c1-2-8(10)7-5-3-4-6-9(7)11;1-6(9)7-2-4-8(10)5-3-7;1-6(9)7-3-2-4-8(10)5-7;9-6-8(10)7-4-2-1-3-5-7;1-3(5)2-4/h3-6,11H,2H2,1H3;2*2-5,10H,1H3;1-5,9H,6H2;4H,2H2,1H3.
What are the key properties of 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one?
1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one has a molecular weight of 632.71 g/mol, XLogP of 5.60, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone;2-hydroxy-1-phenylethanone;1-(2-hydroxyphenyl)propan-1-one;1-hydroxypropan-2-one is sourced from PubChem (CID 174562229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).