4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one

C9H12O3 — CID 14223499

IUPAC4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
SMILESCC(=O)C(C)C(O)c1ccco1
InChIInChI=1S/C9H12O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6,9,11H,1-2H3
InChIKeyKZWNMNYIRHZTPJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.54
Rot. Bonds3

About 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one

4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one (PubChem CID 14223499) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
PubChem CID14223499
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
SMILESCC(=O)C(C)C(O)c1ccco1
InChIInChI=1S/C9H12O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6,9,11H,1-2H3
InChIKeyKZWNMNYIRHZTPJ-UHFFFAOYSA-N
XLogP1.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-2-yl)pentane-2,4-dione
CID 12548240
1-(furan-2-yl)-2-methylbutane-1,3-diol
CID 72990739
1,3-bis(furan-2-yl)propane-1,2,3-triol
CID 70525722
(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
CID 44604534
(3S,4S)-3-azido-4-(furan-2-yl)-4-hydroxybutan-2-one
CID 102234725
(1R,2R)-1-(furan-2-yl)-2-methylpropane-1,3-diol
CID 11957999
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
3-(dimethylamino)-1-(furan-2-yl)-2-methylpropan-1-ol
CID 175069867
(2R,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoic acid
CID 3088964
2-(furan-2-yl)propanamide;hydrochloride
CID 69414482
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl (2R,3R)-2-amino-3-(furan-2-yl)-3-hydroxypropanoate
CID 12071973

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one?
The IUPAC name of 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one (CID 14223499) is 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one is CC(=O)C(C)C(O)c1ccco1.
What is the InChIKey of 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one?
The InChIKey is KZWNMNYIRHZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6,9,11H,1-2H3.
What are the key properties of 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one?
4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 14223499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).