7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one

C9H14O2 — CID 71343638

IUPAC7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
SMILESCC1(C)C2CCC(=O)OC1C2
InChIInChI=1S/C9H14O2/c1-9(2)6-3-4-8(10)11-7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKeyLRDZFEMYVRONSU-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.74
Rot. Bonds

About 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one

7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one (PubChem CID 71343638) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one.

Molecular Properties

Compound Name7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
PubChem CID71343638
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
SMILESCC1(C)C2CCC(=O)OC1C2
InChIInChI=1S/C9H14O2/c1-9(2)6-3-4-8(10)11-7(9)5-6/h6-7H,3-5H2,1-2H3
InChIKeyLRDZFEMYVRONSU-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11008347
(1S,2R,5R,7R)-2,6,6-trimethyl-8-oxatricyclo[5.4.1.01,5]dodecan-9-one
CID 15379502
10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
CID 100922164
(4aS,9aR)-4a-methyl-4,6,7,8,9,9a-hexahydro-3H-pyrano[3,2-b]oxepin-2-one
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(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)methanone
CID 123486756
(E)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazine
CID 90476379
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CID 67708903
5-iodooxolan-2-one
CID 89119315
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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one?
The IUPAC name of 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one (CID 71343638) is 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one.
What is the SMILES notation for 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one?
The canonical SMILES for 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one is CC1(C)C2CCC(=O)OC1C2.
What is the InChIKey of 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one?
The InChIKey is LRDZFEMYVRONSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)6-3-4-8(10)11-7(9)5-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one?
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one is sourced from PubChem (CID 71343638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).