5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one

C14H20O3 — CID 536546

IUPAC5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one
SMILESCC(=O)C=CC1(C)C(=O)C2(CCC1(C)C)CO2
InChIInChI=1S/C14H20O3/c1-10(15)5-6-13(4)11(16)14(9-17-14)8-7-12(13,2)3/h5-6H,7-9H2,1-4H3
InChIKeyQZPGDWIOTPDRKE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.30
Rot. Bonds2

About 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one

5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one (PubChem CID 536546) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one.

Molecular Properties

Compound Name5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one
PubChem CID536546
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one
SMILESCC(=O)C=CC1(C)C(=O)C2(CCC1(C)C)CO2
InChIInChI=1S/C14H20O3/c1-10(15)5-6-13(4)11(16)14(9-17-14)8-7-12(13,2)3/h5-6H,7-9H2,1-4H3
InChIKeyQZPGDWIOTPDRKE-UHFFFAOYSA-N
XLogP2.30
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one?
The IUPAC name of 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one (CID 536546) is 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one.
What is the SMILES notation for 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one?
The canonical SMILES for 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one is CC(=O)C=CC1(C)C(=O)C2(CCC1(C)C)CO2.
What is the InChIKey of 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one?
The InChIKey is QZPGDWIOTPDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(15)5-6-13(4)11(16)14(9-17-14)8-7-12(13,2)3/h5-6H,7-9H2,1-4H3.
What are the key properties of 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one?
5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethyl-5-(3-oxobut-1-enyl)-1-oxaspiro[2.5]octan-4-one is sourced from PubChem (CID 536546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).