1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C10H16O2 — CID 2750600

IUPAC1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC12CCC(COC1=O)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)8(11)12-6-7/h7H,4-6H2,1-3H3
InChIKeyRRAKNOYKYSYKGN-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds

About 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 2750600) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID2750600
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC12CCC(COC1=O)C2(C)C
InChIInChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)8(11)12-6-7/h7H,4-6H2,1-3H3
InChIKeyRRAKNOYKYSYKGN-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 2750600) is 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC12CCC(COC1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is RRAKNOYKYSYKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)8(11)12-6-7/h7H,4-6H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 2750600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).