5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C12H14O2 — CID 102591822

IUPAC5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCCC1=CC(C)=CC2(CO2)C1=O
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-9(2)7-12(8-14-12)11(10)13/h3,6-7H,1,4-5,8H2,2H3
InChIKeyYRIGGXIGWRFFTQ-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.18
Rot. Bonds3

About 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 102591822) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID102591822
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCCC1=CC(C)=CC2(CO2)C1=O
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-9(2)7-12(8-14-12)11(10)13/h3,6-7H,1,4-5,8H2,2H3
InChIKeyYRIGGXIGWRFFTQ-UHFFFAOYSA-N
XLogP2.18
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Periplanone A
CID 72941651
Spiro[5,6,7,8-tetrahydronaphthalene-1,2'-oxirane]-2-one
CID 11084410
5,7-Ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674226
5-Tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674227
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
spiro[2,3-dihydro-1H-indene-4,2'-oxirane]-5-one
CID 24752228
(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3S,6S,7E,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one
CID 10922403
Spiro[5,6,7,8-tetrahydronaphthalene-2,2'-oxirane]-1-one
CID 11355803
(3R)-5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104833
(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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 102591822) is 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is C=CCCC1=CC(C)=CC2(CO2)C1=O.
What is the InChIKey of 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is YRIGGXIGWRFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-5-10-6-9(2)7-12(8-14-12)11(10)13/h3,6-7H,1,4-5,8H2,2H3.
What are the key properties of 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 190.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 102591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).