4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one

C11H16O2 — CID 10511580

IUPAC4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one
SMILESCC(=O)CCC1C=CC2(CC1)CO2
InChIInChI=1S/C11H16O2/c1-9(12)2-3-10-4-6-11(7-5-10)8-13-11/h4,6,10H,2-3,5,7-8H2,1H3
InChIKeyDSMZDZWJRYWTPO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.09
Rot. Bonds3

About 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one

4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one (PubChem CID 10511580) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one
PubChem CID10511580
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one
SMILESCC(=O)CCC1C=CC2(CC1)CO2
InChIInChI=1S/C11H16O2/c1-9(12)2-3-10-4-6-11(7-5-10)8-13-11/h4,6,10H,2-3,5,7-8H2,1H3
InChIKeyDSMZDZWJRYWTPO-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.09
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'}

Analyze 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-propan-2-yl-1-oxaspiro[2.5]oct-4-ene
CID 14758575
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
4-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79923955
4-(6-methyl-7-bicyclo[4.1.0]hept-2-enyl)butan-2-one
CID 57469444
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
4-[(4R,5R)-2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxolan-4-yl]butan-2-one
CID 25198005
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxane-4,6-dione
CID 11042101
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
3,3,6-triethylcyclohexene
CID 154134813
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027
4-(3,3-difluorocyclobutyl)butan-2-one
CID 130963893

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one?
The IUPAC name of 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one (CID 10511580) is 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one.
What is the SMILES notation for 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one?
The canonical SMILES for 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one is CC(=O)CCC1C=CC2(CC1)CO2.
What is the InChIKey of 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one?
The InChIKey is DSMZDZWJRYWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(12)2-3-10-4-6-11(7-5-10)8-13-11/h4,6,10H,2-3,5,7-8H2,1H3.
What are the key properties of 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one?
4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxaspiro[2.5]oct-4-en-6-yl)butan-2-one is sourced from PubChem (CID 10511580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).