3,4-diethylcyclohex-3-en-1-one

C10H16O — CID 45083017

IUPAC3,4-diethylcyclohex-3-en-1-one
SMILESCCC1=C(CC)CC(=O)CC1
InChIInChI=1S/C10H16O/c1-3-8-5-6-10(11)7-9(8)4-2/h3-7H2,1-2H3
InChIKeyGQPIZFQGBVEOMZ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.86
Rot. Bonds2

About 3,4-diethylcyclohex-3-en-1-one

3,4-diethylcyclohex-3-en-1-one (PubChem CID 45083017) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3,4-diethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3,4-diethylcyclohex-3-en-1-one
PubChem CID45083017
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3,4-diethylcyclohex-3-en-1-one
SMILESCCC1=C(CC)CC(=O)CC1
InChIInChI=1S/C10H16O/c1-3-8-5-6-10(11)7-9(8)4-2/h3-7H2,1-2H3
InChIKeyGQPIZFQGBVEOMZ-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylcyclohex-3-en-1-one?
The IUPAC name of 3,4-diethylcyclohex-3-en-1-one (CID 45083017) is 3,4-diethylcyclohex-3-en-1-one.
What is the SMILES notation for 3,4-diethylcyclohex-3-en-1-one?
The canonical SMILES for 3,4-diethylcyclohex-3-en-1-one is CCC1=C(CC)CC(=O)CC1.
What is the InChIKey of 3,4-diethylcyclohex-3-en-1-one?
The InChIKey is GQPIZFQGBVEOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-3-8-5-6-10(11)7-9(8)4-2/h3-7H2,1-2H3.
What are the key properties of 3,4-diethylcyclohex-3-en-1-one?
3,4-diethylcyclohex-3-en-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylcyclohex-3-en-1-one is sourced from PubChem (CID 45083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).