3-ethoxy-4,4-dimethylcyclohex-2-en-1-one

C10H16O2 — CID 11600736

IUPAC3-ethoxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)CCC1(C)C
InChIInChI=1S/C10H16O2/c1-4-12-9-7-8(11)5-6-10(9,2)3/h7H,4-6H2,1-3H3
InChIKeyCNFKPWBTXBXXLI-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds2

About 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one

3-ethoxy-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 11600736) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-4,4-dimethylcyclohex-2-en-1-one
PubChem CID11600736
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-ethoxy-4,4-dimethylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)CCC1(C)C
InChIInChI=1S/C10H16O2/c1-4-12-9-7-8(11)5-6-10(9,2)3/h7H,4-6H2,1-3H3
InChIKeyCNFKPWBTXBXXLI-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one (CID 11600736) is 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one is CCOC1=CC(=O)CCC1(C)C.
What is the InChIKey of 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is CNFKPWBTXBXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-12-9-7-8(11)5-6-10(9,2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one?
3-ethoxy-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 11600736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).