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

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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).