4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one

C11H14O2 — CID 134919638

IUPAC4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
SMILESCC1=C(C)C2C(C)=C(C)C2OC1=O
InChIInChI=1S/C11H14O2/c1-5-7(3)10-9(5)6(2)8(4)11(12)13-10/h9-10H,1-4H3
InChIKeyYCAKNAJQAFGPOP-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds

About 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one

4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one (PubChem CID 134919638) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one.

Molecular Properties

Compound Name4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
PubChem CID134919638
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
SMILESCC1=C(C)C2C(C)=C(C)C2OC1=O
InChIInChI=1S/C11H14O2/c1-5-7(3)10-9(5)6(2)8(4)11(12)13-10/h9-10H,1-4H3
InChIKeyYCAKNAJQAFGPOP-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
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

2,3,4-Trimethyl-2,3-dihydropyran-6-one
CID 10796832
4,5,7,8-Tetraethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
CID 134919468
4,5,7,8-Tetrapropyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
CID 134919549
2,4,5-Trimethyl-2,3-dihydropyran-6-one
CID 18538217
2-butan-2-yl-3,4-dimethyl-2H-furan-5-one
CID 20596712
4,5-Dimethyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 25215392
2,3,5-Trimethyl-6-oxo-2,3-dihydropyran-4-olate
CID 53807042
2,4-dimethyl-3-(2-methylpropyl)-2H-furan-5-one
CID 59125818
(2S,3S)-2,3,4-trimethyl-2,3-dihydropyran-6-one
CID 59751085
2,3-Diethyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
CID 59928527
Cyclobutyl 3-cyclobutyl-2-methylbut-2-enoate
CID 68922931
2,4-dimethyl-3-propan-2-yl-2H-furan-5-one
CID 90723386

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The IUPAC name of 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one (CID 134919638) is 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one.
What is the SMILES notation for 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The canonical SMILES for 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one is CC1=C(C)C2C(C)=C(C)C2OC1=O.
What is the InChIKey of 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
The InChIKey is YCAKNAJQAFGPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-7(3)10-9(5)6(2)8(4)11(12)13-10/h9-10H,1-4H3.
What are the key properties of 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one?
4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one has a molecular weight of 178.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8-tetramethyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one is sourced from PubChem (CID 134919638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).