2,2-dimethoxy-5-methylcyclohexan-1-one

C9H16O3 — CID 12567621

IUPAC2,2-dimethoxy-5-methylcyclohexan-1-one
SMILESCOC1(OC)CCC(C)CC1=O
InChIInChI=1S/C9H16O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h7H,4-6H2,1-3H3
InChIKeyUFKJOLWNRPFEFL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds2

About 2,2-dimethoxy-5-methylcyclohexan-1-one

2,2-dimethoxy-5-methylcyclohexan-1-one (PubChem CID 12567621) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethoxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,2-dimethoxy-5-methylcyclohexan-1-one
PubChem CID12567621
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethoxy-5-methylcyclohexan-1-one
SMILESCOC1(OC)CCC(C)CC1=O
InChIInChI=1S/C9H16O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h7H,4-6H2,1-3H3
InChIKeyUFKJOLWNRPFEFL-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
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 2,2-dimethoxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,2-dimethoxy-5-methylcyclohexan-1-one (CID 12567621) is 2,2-dimethoxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,2-dimethoxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,2-dimethoxy-5-methylcyclohexan-1-one is COC1(OC)CCC(C)CC1=O.
What is the InChIKey of 2,2-dimethoxy-5-methylcyclohexan-1-one?
The InChIKey is UFKJOLWNRPFEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-4-5-9(11-2,12-3)8(10)6-7/h7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethoxy-5-methylcyclohexan-1-one?
2,2-dimethoxy-5-methylcyclohexan-1-one has a molecular weight of 172.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 12567621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).