1,1-dimethoxy-3-phenylbutan-2-one

C12H16O3 — CID 141011761

IUPAC1,1-dimethoxy-3-phenylbutan-2-one
SMILESCOC(OC)C(=O)C(C)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(10-7-5-4-6-8-10)11(13)12(14-2)15-3/h4-9,12H,1-3H3
InChIKeyDXZAEOULVKXFIF-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds5

About 1,1-dimethoxy-3-phenylbutan-2-one

1,1-dimethoxy-3-phenylbutan-2-one (PubChem CID 141011761) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,1-dimethoxy-3-phenylbutan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3-phenylbutan-2-one
PubChem CID141011761
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1,1-dimethoxy-3-phenylbutan-2-one
SMILESCOC(OC)C(=O)C(C)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(10-7-5-4-6-8-10)11(13)12(14-2)15-3/h4-9,12H,1-3H3
InChIKeyDXZAEOULVKXFIF-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
molecular hydrogen;(2S)-2-phenylpropanamide
CID 143947719
(2R)-N-methoxy-2-phenylpropanamide
CID 131067254
methyl (3S)-3-phenyl-2-sulfinylbutanoate
CID 134877287
(2S)-1-dimethoxyphosphoryl-2-phenylpropan-1-one
CID 125471813
azanium 2-phenylpropanoate
CID 146635852
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
cesium 2-phenylpropanoate
CID 23721405
(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
CID 172995956
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-phenylbutan-2-one?
The IUPAC name of 1,1-dimethoxy-3-phenylbutan-2-one (CID 141011761) is 1,1-dimethoxy-3-phenylbutan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3-phenylbutan-2-one?
The canonical SMILES for 1,1-dimethoxy-3-phenylbutan-2-one is COC(OC)C(=O)C(C)c1ccccc1.
What is the InChIKey of 1,1-dimethoxy-3-phenylbutan-2-one?
The InChIKey is DXZAEOULVKXFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(10-7-5-4-6-8-10)11(13)12(14-2)15-3/h4-9,12H,1-3H3.
What are the key properties of 1,1-dimethoxy-3-phenylbutan-2-one?
1,1-dimethoxy-3-phenylbutan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-phenylbutan-2-one is sourced from PubChem (CID 141011761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).