4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one

C12H16O4 — CID 101201301

IUPAC4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
SMILESCOC(OC)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-15-12(16-2)11(14)8-10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyZDUXPLNXGMGEQW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds6

About 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one

4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one (PubChem CID 101201301) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
PubChem CID101201301
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
SMILESCOC(OC)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C12H16O4/c1-15-12(16-2)11(14)8-10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3
InChIKeyZDUXPLNXGMGEQW-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
CID 139089580
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
1-hydroxy-4-[hydroxy(phenyl)methyl]-5-methyl-1-phenylhexan-3-one
CID 10519196
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
CID 135038197

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one?
The IUPAC name of 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one (CID 101201301) is 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one.
What is the SMILES notation for 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one?
The canonical SMILES for 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one is COC(OC)C(=O)CC(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one?
The InChIKey is ZDUXPLNXGMGEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-12(16-2)11(14)8-10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3.
What are the key properties of 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one?
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one is sourced from PubChem (CID 101201301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).