1-(furan-3-yl)-3,3-dimethoxypropan-1-one

C9H12O4 — CID 115480787

IUPAC1-(furan-3-yl)-3,3-dimethoxypropan-1-one
SMILESCOC(CC(=O)c1ccoc1)OC
InChIInChI=1S/C9H12O4/c1-11-9(12-2)5-8(10)7-3-4-13-6-7/h3-4,6,9H,5H2,1-2H3
InChIKeyXKQGCZMGIBITPI-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.47
Rot. Bonds5

About 1-(furan-3-yl)-3,3-dimethoxypropan-1-one

1-(furan-3-yl)-3,3-dimethoxypropan-1-one (PubChem CID 115480787) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-(furan-3-yl)-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-(furan-3-yl)-3,3-dimethoxypropan-1-one
PubChem CID115480787
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-(furan-3-yl)-3,3-dimethoxypropan-1-one
SMILESCOC(CC(=O)c1ccoc1)OC
InChIInChI=1S/C9H12O4/c1-11-9(12-2)5-8(10)7-3-4-13-6-7/h3-4,6,9H,5H2,1-2H3
InChIKeyXKQGCZMGIBITPI-UHFFFAOYSA-N
XLogP1.47
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
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

1-(furan-3-yl)-2-(4-methoxyphenyl)ethanone
CID 61055091
1-(furan-3-yl)-2-methylsulfonylethanone
CID 115622052
1-(furan-3-yl)-3-(4-methoxyphenyl)propan-1-one
CID 65444925
1-(furan-3-yl)-3-propoxypropan-1-one
CID 105099129
N-methoxyfuran-3-carboxamide
CID 60701103
N-[(2S)-4-oxo-4-phenylbutan-2-yl]furan-3-carboxamide
CID 97086513
methyl 2-fluoro-3-(furan-3-yl)-3-oxopropanoate
CID 102234104
ethane;1-(furan-3-yl)ethanone;methane
CID 145092753
(4R)-1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione
CID 11054613
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
furan-3-carboxylic acid;dihydrochloride
CID 141114987
furan-3-carbonyl(trimethyl)azanium
CID 91080420

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-(furan-3-yl)-3,3-dimethoxypropan-1-one (CID 115480787) is 1-(furan-3-yl)-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-(furan-3-yl)-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-(furan-3-yl)-3,3-dimethoxypropan-1-one is COC(CC(=O)c1ccoc1)OC.
What is the InChIKey of 1-(furan-3-yl)-3,3-dimethoxypropan-1-one?
The InChIKey is XKQGCZMGIBITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-9(12-2)5-8(10)7-3-4-13-6-7/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 1-(furan-3-yl)-3,3-dimethoxypropan-1-one?
1-(furan-3-yl)-3,3-dimethoxypropan-1-one has a molecular weight of 184.19 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 115480787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).