2-(diethoxymethyl)cyclohex-2-en-1-one

C11H18O3 — CID 12698316

IUPAC2-(diethoxymethyl)cyclohex-2-en-1-one
SMILESCCOC(OCC)C1=CCCCC1=O
InChIInChI=1S/C11H18O3/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h7,11H,3-6,8H2,1-2H3
InChIKeyTWAHTTZNZYPPCV-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds5

About 2-(diethoxymethyl)cyclohex-2-en-1-one

2-(diethoxymethyl)cyclohex-2-en-1-one (PubChem CID 12698316) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(diethoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(diethoxymethyl)cyclohex-2-en-1-one
PubChem CID12698316
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(diethoxymethyl)cyclohex-2-en-1-one
SMILESCCOC(OCC)C1=CCCCC1=O
InChIInChI=1S/C11H18O3/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h7,11H,3-6,8H2,1-2H3
InChIKeyTWAHTTZNZYPPCV-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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)cyclohex-2-en-1-one?
The IUPAC name of 2-(diethoxymethyl)cyclohex-2-en-1-one (CID 12698316) is 2-(diethoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(diethoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(diethoxymethyl)cyclohex-2-en-1-one is CCOC(OCC)C1=CCCCC1=O.
What is the InChIKey of 2-(diethoxymethyl)cyclohex-2-en-1-one?
The InChIKey is TWAHTTZNZYPPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 2-(diethoxymethyl)cyclohex-2-en-1-one?
2-(diethoxymethyl)cyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 12698316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).