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

C12H16O3 — CID 154136374

IUPAC4,4-dimethoxy-1-phenylbutan-2-one
SMILESCOC(CC(=O)Cc1ccccc1)OC
InChIInChI=1S/C12H16O3/c1-14-12(15-2)9-11(13)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyUWPCPWDBDUECHA-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.81
Rot. Bonds6

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

4,4-dimethoxy-1-phenylbutan-2-one (PubChem CID 154136374) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4,4-dimethoxy-1-phenylbutan-2-one.

Molecular Properties

Compound Name4,4-dimethoxy-1-phenylbutan-2-one
PubChem CID154136374
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4,4-dimethoxy-1-phenylbutan-2-one
SMILESCOC(CC(=O)Cc1ccccc1)OC
InChIInChI=1S/C12H16O3/c1-14-12(15-2)9-11(13)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyUWPCPWDBDUECHA-UHFFFAOYSA-N
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.81
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

1,3-diphenyl(213C)propan-2-one
CID 100945080
4-(ethylamino)-1-phenylpentan-2-one
CID 116566589
7,8-dihydroxy-4-methoxy-1-phenyloctan-2-one
CID 10999984
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 159058422
1,3-diphenylpropan-2-one;ethane;methoxymethylbenzene
CID 167578330
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
1,5-diphenyl-4-sulfanylpentan-2-one
CID 87477477
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
4-hydroxy-1,6-diphenylhexan-2-one
CID 24881473
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1-phenylbutan-2-one?
The IUPAC name of 4,4-dimethoxy-1-phenylbutan-2-one (CID 154136374) is 4,4-dimethoxy-1-phenylbutan-2-one.
What is the SMILES notation for 4,4-dimethoxy-1-phenylbutan-2-one?
The canonical SMILES for 4,4-dimethoxy-1-phenylbutan-2-one is COC(CC(=O)Cc1ccccc1)OC.
What is the InChIKey of 4,4-dimethoxy-1-phenylbutan-2-one?
The InChIKey is UWPCPWDBDUECHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(15-2)9-11(13)8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 4,4-dimethoxy-1-phenylbutan-2-one?
4,4-dimethoxy-1-phenylbutan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1-phenylbutan-2-one is sourced from PubChem (CID 154136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).