1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone

C9H16O4 — CID 12838818

IUPAC1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone
SMILESCOC1(OC)OC(C)(C(C)=O)C1C
InChIInChI=1S/C9H16O4/c1-6-8(3,7(2)10)13-9(6,11-4)12-5/h6H,1-5H3
InChIKeyAYAVPRODSZGUJG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds3

About 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone

1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone (PubChem CID 12838818) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone
PubChem CID12838818
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone
SMILESCOC1(OC)OC(C)(C(C)=O)C1C
InChIInChI=1S/C9H16O4/c1-6-8(3,7(2)10)13-9(6,11-4)12-5/h6H,1-5H3
InChIKeyAYAVPRODSZGUJG-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
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

4-[(2R,4R,5R)-2-acetyl-4-hydroxy-5-methoxy-2,5-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 71031658
1-[(4S,5S)-2,4,5-trimethyl-4H-1,3-oxazol-5-yl]ethanone
CID 93498499
1-(5-ethyl-2,2,2-trimethoxy-4-methyl-1,3,2λ5-dioxaphospholan-4-yl)ethanone
CID 23280229
methyl (2S,3S,4S,5R,6S)-6-acetyl-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 141203963
6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid
CID 131128315
1-[(4R,5S)-2-ethyl-4,5-dimethyl-4H-1,3-oxazol-5-yl]ethanone
CID 45086494
1-(4,4-dimethoxycyclohexa-2,5-dien-1-yl)ethanone
CID 22465105
1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 83226150
cis-methyl (1S,3R)-1-amino-2,2,3-trimethylcyclopropane-1-carboxylate
CID 45082211
methyl (6S)-6-acetyl-6-bromooxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 170836364
[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2,2-dimethoxyoxolan-3-yl] 3-oxobutanoate
CID 57042888
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone?
The IUPAC name of 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone (CID 12838818) is 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone.
What is the SMILES notation for 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone?
The canonical SMILES for 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone is COC1(OC)OC(C)(C(C)=O)C1C.
What is the InChIKey of 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone?
The InChIKey is AYAVPRODSZGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-8(3,7(2)10)13-9(6,11-4)12-5/h6H,1-5H3.
What are the key properties of 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone?
1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone has a molecular weight of 188.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxy-2,3-dimethyloxetan-2-yl)ethanone is sourced from PubChem (CID 12838818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).