3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one

C9H14O3 — CID 45116924

IUPAC3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one
SMILESCOCOC1=CC(=O)CC(C)C1
InChIInChI=1S/C9H14O3/c1-7-3-8(10)5-9(4-7)12-6-11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyLDRREZFVMZXWSI-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.49
Rot. Bonds3

About 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one

3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one (PubChem CID 45116924) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one
PubChem CID45116924
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one
SMILESCOCOC1=CC(=O)CC(C)C1
InChIInChI=1S/C9H14O3/c1-7-3-8(10)5-9(4-7)12-6-11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyLDRREZFVMZXWSI-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one (CID 45116924) is 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one is COCOC1=CC(=O)CC(C)C1.
What is the InChIKey of 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one?
The InChIKey is LDRREZFVMZXWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7-3-8(10)5-9(4-7)12-6-11-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one?
3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 45116924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).