(3S)-3-(3,5-dihydroxyphenyl)butan-2-one

C10H12O3 — CID 10261700

IUPAC(3S)-3-(3,5-dihydroxyphenyl)butan-2-one
SMILESCC(=O)[C@@H](C)c1cc(O)cc(O)c1
InChIInChI=1S/C10H12O3/c1-6(7(2)11)8-3-9(12)5-10(13)4-8/h3-6,12-13H,1-2H3/t6-/m1/s1
InChIKeyFRFPBNSSHPTWHO-ZCFIWIBFSA-N
MW180.20 g/mol
LogP1.79
Rot. Bonds2

About (3S)-3-(3,5-dihydroxyphenyl)butan-2-one

(3S)-3-(3,5-dihydroxyphenyl)butan-2-one (PubChem CID 10261700) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3S)-3-(3,5-dihydroxyphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dihydroxyphenyl)butan-2-one
PubChem CID10261700
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3S)-3-(3,5-dihydroxyphenyl)butan-2-one
SMILESCC(=O)[C@@H](C)c1cc(O)cc(O)c1
InChIInChI=1S/C10H12O3/c1-6(7(2)11)8-3-9(12)5-10(13)4-8/h3-6,12-13H,1-2H3/t6-/m1/s1
InChIKeyFRFPBNSSHPTWHO-ZCFIWIBFSA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dihydroxyphenyl)butan-2-one?
The IUPAC name of (3S)-3-(3,5-dihydroxyphenyl)butan-2-one (CID 10261700) is (3S)-3-(3,5-dihydroxyphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-(3,5-dihydroxyphenyl)butan-2-one?
The canonical SMILES for (3S)-3-(3,5-dihydroxyphenyl)butan-2-one is CC(=O)[C@@H](C)c1cc(O)cc(O)c1.
What is the InChIKey of (3S)-3-(3,5-dihydroxyphenyl)butan-2-one?
The InChIKey is FRFPBNSSHPTWHO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(7(2)11)8-3-9(12)5-10(13)4-8/h3-6,12-13H,1-2H3/t6-/m1/s1.
What are the key properties of (3S)-3-(3,5-dihydroxyphenyl)butan-2-one?
(3S)-3-(3,5-dihydroxyphenyl)butan-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dihydroxyphenyl)butan-2-one is sourced from PubChem (CID 10261700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).