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

C11H12O2 — CID 102591824

IUPAC5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCCC1=CC=CC2(CO2)C1=O
InChIInChI=1S/C11H12O2/c1-2-3-5-9-6-4-7-11(8-13-11)10(9)12/h2,4,6-7H,1,3,5,8H2
InChIKeyKVCGLDGTFINXFV-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.79
Rot. Bonds3

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

5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 102591824) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID102591824
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCCC1=CC=CC2(CO2)C1=O
InChIInChI=1S/C11H12O2/c1-2-3-5-9-6-4-7-11(8-13-11)10(9)12/h2,4,6-7H,1,3,5,8H2
InChIKeyKVCGLDGTFINXFV-UHFFFAOYSA-N
XLogP1.79
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.79
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

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
(3S)-5-(3-hydroxyhex-5-enyl)-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 135042363
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 102591824) is 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is C=CCCC1=CC=CC2(CO2)C1=O.
What is the InChIKey of 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is KVCGLDGTFINXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-3-5-9-6-4-7-11(8-13-11)10(9)12/h2,4,6-7H,1,3,5,8H2.
What are the key properties of 5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5-but-3-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 176.21 g/mol, XLogP of 1.79, 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-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 102591824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).