3-hydroxy-1-(4-hydroxyphenyl)butan-2-one

C10H12O3 — CID 66599101

IUPAC3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
SMILESCC(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C10H12O3/c1-7(11)10(13)6-8-2-4-9(12)5-3-8/h2-5,7,11-12H,6H2,1H3
InChIKeyCFMWVXHSZFKEJP-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds3

About 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one

3-hydroxy-1-(4-hydroxyphenyl)butan-2-one (PubChem CID 66599101) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
PubChem CID66599101
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
SMILESCC(O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C10H12O3/c1-7(11)10(13)6-8-2-4-9(12)5-3-8/h2-5,7,11-12H,6H2,1H3
InChIKeyCFMWVXHSZFKEJP-UHFFFAOYSA-N
XLogP0.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-(4-hydroxyphenyl)pentan-3-one
CID 66769730
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal
CID 142704090
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
1-hydroxy-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)propan-2-one
CID 14160605
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one (CID 66599101) is 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one is CC(O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one?
The InChIKey is CFMWVXHSZFKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(11)10(13)6-8-2-4-9(12)5-3-8/h2-5,7,11-12H,6H2,1H3.
What are the key properties of 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one?
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one has a molecular weight of 180.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxyphenyl)butan-2-one is sourced from PubChem (CID 66599101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).