4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one

C14H22O2 — CID 71217325

IUPAC4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one
SMILESCC1C2CC(C3CCOC(=O)C3)C(C2)C1C
InChIInChI=1S/C14H22O2/c1-8-9(2)12-5-11(8)6-13(12)10-3-4-16-14(15)7-10/h8-13H,3-7H2,1-2H3
InChIKeyMQLYGRQSMDJKAV-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.87
Rot. Bonds1

About 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one

4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one (PubChem CID 71217325) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one.

Molecular Properties

Compound Name4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one
PubChem CID71217325
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one
SMILESCC1C2CC(C3CCOC(=O)C3)C(C2)C1C
InChIInChI=1S/C14H22O2/c1-8-9(2)12-5-11(8)6-13(12)10-3-4-16-14(15)7-10/h8-13H,3-7H2,1-2H3
InChIKeyMQLYGRQSMDJKAV-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-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

4-cyclopentyloxan-2-one
CID 83816062
(4R)-4-(azetidin-3-yl)oxan-2-one
CID 86336140
4-(azetidin-3-yl)oxan-2-one;hydrochloride
CID 75464900
3-[1-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1-hydroxyethyl]oxolan-2-one
CID 20608170
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
CID 159988507
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
methane;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161339427
(4aS,8aR)-1,2,3-trimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[b]naphthalene
CID 123960499
[2-methyl-1-oxo-1-(2-oxooxolan-3-yl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756263
3,4-dimethyloxolane-2,5-dione;(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90927848
4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
CID 21049847
(5R)-5-methyloxepan-2-one
CID 11434959

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one?
The IUPAC name of 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one (CID 71217325) is 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one.
What is the SMILES notation for 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one?
The canonical SMILES for 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one is CC1C2CC(C3CCOC(=O)C3)C(C2)C1C.
What is the InChIKey of 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one?
The InChIKey is MQLYGRQSMDJKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-9(2)12-5-11(8)6-13(12)10-3-4-16-14(15)7-10/h8-13H,3-7H2,1-2H3.
What are the key properties of 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one?
4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)oxan-2-one is sourced from PubChem (CID 71217325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).