1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C10H14O2 — CID 86018488

IUPAC1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1=CC2(C)CCC(=O)C1(C)O2
InChIInChI=1S/C10H14O2/c1-7-6-9(2)5-4-8(11)10(7,3)12-9/h6H,4-5H2,1-3H3
InChIKeyJYZBMHHZLXEDJK-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.84
Rot. Bonds

About 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 86018488) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID86018488
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCC1=CC2(C)CCC(=O)C1(C)O2
InChIInChI=1S/C10H14O2/c1-7-6-9(2)5-4-8(11)10(7,3)12-9/h6H,4-5H2,1-3H3
InChIKeyJYZBMHHZLXEDJK-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
(1R,5R)-5-methyl-1,7-bis(4-nitrophenyl)-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 11111686
1,5-dimethyl-9-oxabicyclo[3.3.1]nonan-2-one
CID 14267341
(1R,5R)-5-methyl-7-(4-nitrophenyl)-1-phenyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 11121210
5-methylspiro[2.5]oct-4-en-8-one
CID 11708065
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one
CID 144627113
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990
5-methyl-5-(3-methylphenyl)oxolan-2-one
CID 10679234
3,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-2-one
CID 591522
2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
CID 158688642
1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 58609523

Frequently Asked Questions

What is the IUPAC name of 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 86018488) is 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is CC1=CC2(C)CCC(=O)C1(C)O2.
What is the InChIKey of 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is JYZBMHHZLXEDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-6-9(2)5-4-8(11)10(7,3)12-9/h6H,4-5H2,1-3H3.
What are the key properties of 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,7-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 86018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).