4,4-diethoxy-5-ethylcyclohex-2-en-1-one

C12H20O3 — CID 45094277

IUPAC4,4-diethoxy-5-ethylcyclohex-2-en-1-one
SMILESCCOC1(OCC)C=CC(=O)CC1CC
InChIInChI=1S/C12H20O3/c1-4-10-9-11(13)7-8-12(10,14-5-2)15-6-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDYYWNFZOFYCFJU-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 4,4-diethoxy-5-ethylcyclohex-2-en-1-one

4,4-diethoxy-5-ethylcyclohex-2-en-1-one (PubChem CID 45094277) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4,4-diethoxy-5-ethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-diethoxy-5-ethylcyclohex-2-en-1-one
PubChem CID45094277
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4,4-diethoxy-5-ethylcyclohex-2-en-1-one
SMILESCCOC1(OCC)C=CC(=O)CC1CC
InChIInChI=1S/C12H20O3/c1-4-10-9-11(13)7-8-12(10,14-5-2)15-6-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyDYYWNFZOFYCFJU-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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 4,4-diethoxy-5-ethylcyclohex-2-en-1-one?
The IUPAC name of 4,4-diethoxy-5-ethylcyclohex-2-en-1-one (CID 45094277) is 4,4-diethoxy-5-ethylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-diethoxy-5-ethylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-diethoxy-5-ethylcyclohex-2-en-1-one is CCOC1(OCC)C=CC(=O)CC1CC.
What is the InChIKey of 4,4-diethoxy-5-ethylcyclohex-2-en-1-one?
The InChIKey is DYYWNFZOFYCFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-10-9-11(13)7-8-12(10,14-5-2)15-6-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 4,4-diethoxy-5-ethylcyclohex-2-en-1-one?
4,4-diethoxy-5-ethylcyclohex-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-5-ethylcyclohex-2-en-1-one is sourced from PubChem (CID 45094277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).