3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one

C13H20O3 — CID 10331223

IUPAC3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCC2OCCO2)C1
InChIInChI=1S/C13H20O3/c1-13(2)8-10(7-11(14)9-13)3-4-12-15-5-6-16-12/h7,12H,3-6,8-9H2,1-2H3
InChIKeyFVDBCWNVRMVASV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds3

About 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one

3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10331223) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10331223
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(CCC2OCCO2)C1
InChIInChI=1S/C13H20O3/c1-13(2)8-10(7-11(14)9-13)3-4-12-15-5-6-16-12/h7,12H,3-6,8-9H2,1-2H3
InChIKeyFVDBCWNVRMVASV-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
3-(1,3-Dioxolan-2-yl)methyl-5-methoxy-6,6-dimethylcyclohex-2-enone
CID 21580144
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
1,4-Dioxadispiro[4.1.57.35]pentadec-8-en-10-one
CID 85988981
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
7'a-Prop-2-enylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
CID 359514
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10933480

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 10331223) is 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(CCC2OCCO2)C1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FVDBCWNVRMVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2)8-10(7-11(14)9-13)3-4-12-15-5-6-16-12/h7,12H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-(1,3-dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 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]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10331223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).