2-(diethoxymethyl)-6-methylcyclohexan-1-one

C12H22O3 — CID 12721722

IUPAC2-(diethoxymethyl)-6-methylcyclohexan-1-one
SMILESCCOC(OCC)C1CCCC(C)C1=O
InChIInChI=1S/C12H22O3/c1-4-14-12(15-5-2)10-8-6-7-9(3)11(10)13/h9-10,12H,4-8H2,1-3H3
InChIKeyLSUULHUYLGWSRF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.39
Rot. Bonds5

About 2-(diethoxymethyl)-6-methylcyclohexan-1-one

2-(diethoxymethyl)-6-methylcyclohexan-1-one (PubChem CID 12721722) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(diethoxymethyl)-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(diethoxymethyl)-6-methylcyclohexan-1-one
PubChem CID12721722
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(diethoxymethyl)-6-methylcyclohexan-1-one
SMILESCCOC(OCC)C1CCCC(C)C1=O
InChIInChI=1S/C12H22O3/c1-4-14-12(15-5-2)10-8-6-7-9(3)11(10)13/h9-10,12H,4-8H2,1-3H3
InChIKeyLSUULHUYLGWSRF-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.39
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-(diethoxymethyl)-6-methylcyclohexan-1-one?
The IUPAC name of 2-(diethoxymethyl)-6-methylcyclohexan-1-one (CID 12721722) is 2-(diethoxymethyl)-6-methylcyclohexan-1-one.
What is the SMILES notation for 2-(diethoxymethyl)-6-methylcyclohexan-1-one?
The canonical SMILES for 2-(diethoxymethyl)-6-methylcyclohexan-1-one is CCOC(OCC)C1CCCC(C)C1=O.
What is the InChIKey of 2-(diethoxymethyl)-6-methylcyclohexan-1-one?
The InChIKey is LSUULHUYLGWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-14-12(15-5-2)10-8-6-7-9(3)11(10)13/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2-(diethoxymethyl)-6-methylcyclohexan-1-one?
2-(diethoxymethyl)-6-methylcyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-6-methylcyclohexan-1-one is sourced from PubChem (CID 12721722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).