(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one

C13H20O2 — CID 5363411

IUPAC(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1C(C)(C)CCCC12CO2
InChIInChI=1S/C13H20O2/c1-10(14)5-6-11-12(2,3)7-4-8-13(11)9-15-13/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyYDBVTKBLLWMVJT-AATRIKPKSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds2

About (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one

(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one (PubChem CID 5363411) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one
PubChem CID5363411
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1C(C)(C)CCCC12CO2
InChIInChI=1S/C13H20O2/c1-10(14)5-6-11-12(2,3)7-4-8-13(11)9-15-13/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyYDBVTKBLLWMVJT-AATRIKPKSA-N
XLogP2.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
3-Buten-2-one, 4-(2-hydroxy-2,6,6-trimethylcyclohexyl)-
CID 5363768
Npc11947
CID 5362888
(3E)-4-[(1R,2R,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one
CID 11031057
(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 11171812
2-Propenal, 3-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
CID 108359
4-(2-Hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
CID 539340
3-Methyl-4-(1,3,3-trimethyl-7-oxa-bicyclo[4.1.0]hept-2-yl)-but-3-en-2-one
CID 5363762
(2E)-3-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2-propenal
CID 5370158
(E)-4-[(1S,2S,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-3-en-2-one
CID 21605957
(Z)-4-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 21605960

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one (CID 5363411) is (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one is CC(=O)/C=C/C1C(C)(C)CCCC12CO2.
What is the InChIKey of (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one?
The InChIKey is YDBVTKBLLWMVJT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)5-6-11-12(2,3)7-4-8-13(11)9-15-13/h5-6,11H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one?
(E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one is sourced from PubChem (CID 5363411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).