5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C9H10O2 — CID 101200926

IUPAC5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(C)=C1
InChIInChI=1S/C9H10O2/c1-6-3-7(2)8(10)9(4-6)5-11-9/h3-4H,5H2,1-2H3
InChIKeyPEZIEMBJVADERP-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.23
Rot. Bonds

About 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 101200926) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID101200926
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC1=CC2(CO2)C(=O)C(C)=C1
InChIInChI=1S/C9H10O2/c1-6-3-7(2)8(10)9(4-6)5-11-9/h3-4H,5H2,1-2H3
InChIKeyPEZIEMBJVADERP-UHFFFAOYSA-N
XLogP1.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.23
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

6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
(6R)-6-[(2S)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 134885642
3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
CID 13237588
(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 134885629
3-methyl-8,8-diphenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
CID 172769184
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
2,2,9-trimethyl-1-oxaspiro[4.5]dec-8-ene-6,7,10-trione
CID 53473805
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
4-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188
7,10-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one
CID 51050608
2,6-ditert-butyl-4-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 135068471

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 101200926) is 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC1=CC2(CO2)C(=O)C(C)=C1.
What is the InChIKey of 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is PEZIEMBJVADERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6-3-7(2)8(10)9(4-6)5-11-9/h3-4H,5H2,1-2H3.
What are the key properties of 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 150.18 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 101200926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).