1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone

C10H16O2 — CID 130027961

IUPAC1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone
SMILESCC(=O)C12CCC(C)(COC1)C2
InChIInChI=1S/C10H16O2/c1-8(11)10-4-3-9(2,5-10)6-12-7-10/h3-7H2,1-2H3
InChIKeyBMRXPJDJKSEUES-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone

1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone (PubChem CID 130027961) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone
PubChem CID130027961
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone
SMILESCC(=O)C12CCC(C)(COC1)C2
InChIInChI=1S/C10H16O2/c1-8(11)10-4-3-9(2,5-10)6-12-7-10/h3-7H2,1-2H3
InChIKeyBMRXPJDJKSEUES-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone?
The IUPAC name of 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone (CID 130027961) is 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone.
What is the SMILES notation for 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone?
The canonical SMILES for 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone is CC(=O)C12CCC(C)(COC1)C2.
What is the InChIKey of 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone?
The InChIKey is BMRXPJDJKSEUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(11)10-4-3-9(2,5-10)6-12-7-10/h3-7H2,1-2H3.
What are the key properties of 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone?
1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone is sourced from PubChem (CID 130027961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).