2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C14H18O3 — CID 11075347

IUPAC2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(=O)C1(C)OC12C=C(C(C)(C)C)C=CC2=O
InChIInChI=1S/C14H18O3/c1-9(15)13(5)14(17-13)8-10(12(2,3)4)6-7-11(14)16/h6-8H,1-5H3
InChIKeyUSVXKOUDZGYMDF-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.21
Rot. Bonds1

About 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 11075347) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID11075347
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(=O)C1(C)OC12C=C(C(C)(C)C)C=CC2=O
InChIInChI=1S/C14H18O3/c1-9(15)13(5)14(17-13)8-10(12(2,3)4)6-7-11(14)16/h6-8H,1-5H3
InChIKeyUSVXKOUDZGYMDF-UHFFFAOYSA-N
XLogP2.21
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 88782240
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)but-2-en-1-one
CID 173442803
Ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 10922938
2-Acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11769695
[6-Oxo-1-(2-oxopropyl)-3-propan-2-ylcyclohexa-2,4-dien-1-yl] acetate
CID 21598733
[3-Tert-butyl-6-oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 21598734
6-(2,2-Dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101007410
(2R)-2-acetyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669242
ethyl (2R)-2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 101669244
(2R)-2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669246
(2R)-2-acetyl-6,8-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669247
(2R)-2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669248

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 11075347) is 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC(=O)C1(C)OC12C=C(C(C)(C)C)C=CC2=O.
What is the InChIKey of 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is USVXKOUDZGYMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(15)13(5)14(17-13)8-10(12(2,3)4)6-7-11(14)16/h6-8H,1-5H3.
What are the key properties of 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 234.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 11075347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).