(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate

C12H18O3 — CID 539803

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate
SMILESCC(=O)OCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H18O3/c1-8(13)15-7-12-5-4-9(6-10(12)14)11(12,2)3/h9H,4-7H2,1-3H3
InChIKeyPKIMKWZSWWTQIS-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds2

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate (PubChem CID 539803) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate
PubChem CID539803
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate
SMILESCC(=O)OCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C12H18O3/c1-8(13)15-7-12-5-4-9(6-10(12)14)11(12,2)3/h9H,4-7H2,1-3H3
InChIKeyPKIMKWZSWWTQIS-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate (CID 539803) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate is CC(=O)OCC12CCC(CC1=O)C2(C)C.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The InChIKey is PKIMKWZSWWTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)15-7-12-5-4-9(6-10(12)14)11(12,2)3/h9H,4-7H2,1-3H3.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl acetate is sourced from PubChem (CID 539803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).