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

C11H16O3 — CID 85279921

IUPAC3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C2CCC(C2)C1CC1OCCO1
InChIInChI=1S/C11H16O3/c12-11-8-2-1-7(5-8)9(11)6-10-13-3-4-14-10/h7-10H,1-6H2
InChIKeyJDQNXWADSLZXJD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds2

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

3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 85279921) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID85279921
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C2CCC(C2)C1CC1OCCO1
InChIInChI=1S/C11H16O3/c12-11-8-2-1-7(5-8)9(11)6-10-13-3-4-14-10/h7-10H,1-6H2
InChIKeyJDQNXWADSLZXJD-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one
CID 10444941
3-(2-Methyl-1,3-dioxolan-2-yl)bicyclo[2.2.1]heptan-2-one
CID 12547604
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
2-Bicyclo[2.2.1]heptanyl(1,3-dioxolan-2-yl)methanone
CID 20530905
Oxolan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20698005
2-(1-Methoxyethoxy)ethyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 20729080
4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22970222
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 bicyclo[2.2.1]heptane-2-carboxylate
CID 57959314
1-Ethoxyethyl bicyclo[2.2.1]heptane-2-carboxylate
CID 59010854
(1R,3aR,7aR)-1-((R)-(dioxolan-2-yl)pentan-2-yl)-7a-methyloctahydroinden-4-one
CID 59153486

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one (CID 85279921) is 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one is O=C1C2CCC(C2)C1CC1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is JDQNXWADSLZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-11-8-2-1-7(5-8)9(11)6-10-13-3-4-14-10/h7-10H,1-6H2.
What are the key properties of 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one?
3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 85279921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).