5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one

C13H20O2 — CID 86011225

IUPAC5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one
SMILESCC1(C)C2CCC(C2)C1C1CCC(=O)O1
InChIInChI=1S/C13H20O2/c1-13(2)9-4-3-8(7-9)12(13)10-5-6-11(14)15-10/h8-10,12H,3-7H2,1-2H3
InChIKeyDIKBOFNTALPJQH-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.76
Rot. Bonds1

About 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one

5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one (PubChem CID 86011225) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one
PubChem CID86011225
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one
SMILESCC1(C)C2CCC(C2)C1C1CCC(=O)O1
InChIInChI=1S/C13H20O2/c1-13(2)9-4-3-8(7-9)12(13)10-5-6-11(14)15-10/h8-10,12H,3-7H2,1-2H3
InChIKeyDIKBOFNTALPJQH-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
(6S,9R)-6,9-dimethyl-2-oxaspiro[4.4]nonan-1-one
CID 10080772
(6S,9S)-6,9-dimethyl-2-oxaspiro[4.4]nonan-1-one
CID 71450817
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Methylbicyclo[2.2.1]heptane-2-carboxylic acid methyl ester
CID 524298
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
4,7-Methano-1H-indene-2-carboxylic acid, octahydro-, ethyl ester
CID 109169

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The IUPAC name of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one (CID 86011225) is 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The canonical SMILES for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one is CC1(C)C2CCC(C2)C1C1CCC(=O)O1.
What is the InChIKey of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The InChIKey is DIKBOFNTALPJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2)9-4-3-8(7-9)12(13)10-5-6-11(14)15-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-2-one is sourced from PubChem (CID 86011225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).