3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one

C14H22O2 — CID 20593703

IUPAC3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one
SMILESCC1C2CC(CC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H22O2/c1-8-9(2)13-7-11(8)6-12(13)5-10-3-4-16-14(10)15/h8-13H,3-7H2,1-2H3
InChIKeyWVCCCGHZHPQNON-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.87
Rot. Bonds2

About 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one

3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one (PubChem CID 20593703) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one
PubChem CID20593703
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one
SMILESCC1C2CC(CC3CCOC3=O)C(C2)C1C
InChIInChI=1S/C14H22O2/c1-8-9(2)13-7-11(8)6-12(13)5-10-3-4-16-14(10)15/h8-13H,3-7H2,1-2H3
InChIKeyWVCCCGHZHPQNON-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one?
The IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one (CID 20593703) is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one?
The canonical SMILES for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one is CC1C2CC(CC3CCOC3=O)C(C2)C1C.
What is the InChIKey of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one?
The InChIKey is WVCCCGHZHPQNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-9(2)13-7-11(8)6-12(13)5-10-3-4-16-14(10)15/h8-13H,3-7H2,1-2H3.
What are the key properties of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one?
3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one is sourced from PubChem (CID 20593703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).