5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C12H16O2 — CID 12674227

IUPAC5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H16O2/c1-8-5-9(11(2,3)4)10(13)12(6-8)7-14-12/h5-6H,7H2,1-4H3
InChIKeyMFEKHMZRCUEAEK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.26
Rot. Bonds

About 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 12674227) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID12674227
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H16O2/c1-8-5-9(11(2,3)4)10(13)12(6-8)7-14-12/h5-6H,7H2,1-4H3
InChIKeyMFEKHMZRCUEAEK-UHFFFAOYSA-N
XLogP2.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5,7-Ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674226
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
5,6,7,8-Tetramethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134892402
(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3R)-8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104840
(3R)-5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104841
(3R)-5-tert-butyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104843
ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 142133780
Ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 142133783
5,6,8-Trimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674228
5,8-Dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 15343948
8-Methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 15343951

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 12674227) is 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC1=CC2(CO2)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is MFEKHMZRCUEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-5-9(11(2,3)4)10(13)12(6-8)7-14-12/h5-6H,7H2,1-4H3.
What are the key properties of 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 12674227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).