[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate

C12H18O5 — CID 11042907

IUPAC[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate
SMILESCOCOC1=CC(=O)[C@@](C)(COC(C)=O)CC1
InChIInChI=1S/C12H18O5/c1-9(13)16-7-12(2)5-4-10(6-11(12)14)17-8-15-3/h6H,4-5,7-8H2,1-3H3/t12-/m1/s1
InChIKeyTZVAKKOFLBRMCE-GFCCVEGCSA-N
MW242.27 g/mol
LogP1.42
Rot. Bonds5

About [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate

[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate (PubChem CID 11042907) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate
PubChem CID11042907
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate
SMILESCOCOC1=CC(=O)[C@@](C)(COC(C)=O)CC1
InChIInChI=1S/C12H18O5/c1-9(13)16-7-12(2)5-4-10(6-11(12)14)17-8-15-3/h6H,4-5,7-8H2,1-3H3/t12-/m1/s1
InChIKeyTZVAKKOFLBRMCE-GFCCVEGCSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate (CID 11042907) is [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate is COCOC1=CC(=O)[C@@](C)(COC(C)=O)CC1.
What is the InChIKey of [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate?
The InChIKey is TZVAKKOFLBRMCE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(13)16-7-12(2)5-4-10(6-11(12)14)17-8-15-3/h6H,4-5,7-8H2,1-3H3/t12-/m1/s1.
What are the key properties of [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate?
[(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate has a molecular weight of 242.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(methoxymethoxy)-1-methyl-2-oxocyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 11042907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).