3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one

C11H16O3 — CID 13396914

IUPAC3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
SMILESO=C1CCC=C(CCC2OCCO2)C1
InChIInChI=1S/C11H16O3/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h2,11H,1,3-8H2
InChIKeyYCZZVNYXTPDKPH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds3

About 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one

3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one (PubChem CID 13396914) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
PubChem CID13396914
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
SMILESO=C1CCC=C(CCC2OCCO2)C1
InChIInChI=1S/C11H16O3/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h2,11H,1,3-8H2
InChIKeyYCZZVNYXTPDKPH-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-6-(1,3-dioxolan-2-yl)-4-methylhex-3-enyl]cyclopent-2-en-1-one
CID 14035236
(Z)-1-(1,3-dioxolan-2-yl)non-6-en-3-one
CID 131857971
3-[4-(1,3-Dioxan-2-yl)butyl]cyclopent-2-en-1-one
CID 134963564
Ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
CID 135043718
5-(1,4-Dioxaspiro[4.5]decan-8-ylidene)pentan-2-one
CID 135075069
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohex-2-en-1-one
CID 12210045
3-(2-(1,3-Dioxolan-2-yl)ethyl)cyclohex-2-en-1-one
CID 10921454
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
CID 66935468
3-[2-(1,3-Dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10331223
(5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one
CID 10976733
(5R)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohex-2-en-1-one
CID 11183426
3-(1,3-Dioxolan-2-ylmethyl)cyclohex-2-en-1-one
CID 11651252

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one (CID 13396914) is 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one is O=C1CCC=C(CCC2OCCO2)C1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one?
The InChIKey is YCZZVNYXTPDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-10-3-1-2-9(8-10)4-5-11-13-6-7-14-11/h2,11H,1,3-8H2.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one?
3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-3-en-1-one is sourced from PubChem (CID 13396914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).