3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one

C11H16O3 — CID 12547604

IUPAC3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C2C(=O)C3CCC2C3)OCCO1
InChIInChI=1S/C11H16O3/c1-11(13-4-5-14-11)9-7-2-3-8(6-7)10(9)12/h7-9H,2-6H2,1H3
InChIKeyWTESCVCLEJGBFD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds1

About 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one

3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one (PubChem CID 12547604) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
PubChem CID12547604
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C2C(=O)C3CCC2C3)OCCO1
InChIInChI=1S/C11H16O3/c1-11(13-4-5-14-11)9-7-2-3-8(6-7)10(9)12/h7-9H,2-6H2,1H3
InChIKeyWTESCVCLEJGBFD-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-ylethanone
CID 14781075
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
Malonic acid, [2-(6,6-ethylenedioxynorbornan-2-endo-yl)methyl]-, diethyl ester
CID 604471
3-(1,3-Dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 85279921
2-Bicyclo[2.2.1]heptanyl(1,3-dioxolan-2-yl)methanone
CID 20530905
Ethyl 3-{bicyclo[2.2.1]heptan-2-yl}-3-oxopropanoate
CID 21067298
1,3-Dioxolan-4-ylmethyl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 23561038
1,3-Dioxolan-4-ylmethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 23561047
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 23561056
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 23561057
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 57959314

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one (CID 12547604) is 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one is CC1(C2C(=O)C3CCC2C3)OCCO1.
What is the InChIKey of 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is WTESCVCLEJGBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(13-4-5-14-11)9-7-2-3-8(6-7)10(9)12/h7-9H,2-6H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one?
3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 12547604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).