[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate

C11H16O5 — CID 139655668

IUPAC[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate
SMILESCOCOC1=CC(=O)C[C@H](COC(C)=O)C1
InChIInChI=1S/C11H16O5/c1-8(12)15-6-9-3-10(13)5-11(4-9)16-7-14-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYWKUMKWJGDZAFY-VIFPVBQESA-N
MW228.24 g/mol
LogP1.03
Rot. Bonds5

About [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate

[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate (PubChem CID 139655668) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate
PubChem CID139655668
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate
SMILESCOCOC1=CC(=O)C[C@H](COC(C)=O)C1
InChIInChI=1S/C11H16O5/c1-8(12)15-6-9-3-10(13)5-11(4-9)16-7-14-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1
InChIKeyYWKUMKWJGDZAFY-VIFPVBQESA-N
XLogP1.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one
CID 45116924
cyclopropylmethyl acetate
CID 538333
azetidin-3-ylmethyl acetate
CID 66592470
(2-cyclopentyl-4-oxocyclopent-2-en-1-yl)methyl acetate
CID 14243117
2-acetyl-5-(methoxymethyl)cyclohexane-1,3-dione
CID 130348195
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 118689658
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
(3-oxocyclohexen-1-yl) acetate
CID 2755443
5-but-3-enyl-3-methoxycyclohex-2-en-1-one
CID 12836528
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate (CID 139655668) is [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate is COCOC1=CC(=O)C[C@H](COC(C)=O)C1.
What is the InChIKey of [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate?
The InChIKey is YWKUMKWJGDZAFY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O5/c1-8(12)15-6-9-3-10(13)5-11(4-9)16-7-14-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate?
[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 139655668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).