3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one

C12H14O3 — CID 71043723

IUPAC3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one
SMILESCC(=O)/C=C\C1(C)CCC12C=CC(=O)O2
InChIInChI=1S/C12H14O3/c1-9(13)3-5-11(2)7-8-12(11)6-4-10(14)15-12/h3-6H,7-8H2,1-2H3/b5-3-
InChIKeyBYLNAFSTHKXWHR-HYXAFXHYSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds2

About 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one

3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one (PubChem CID 71043723) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one.

Molecular Properties

Compound Name3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one
PubChem CID71043723
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one
SMILESCC(=O)/C=C\C1(C)CCC12C=CC(=O)O2
InChIInChI=1S/C12H14O3/c1-9(13)3-5-11(2)7-8-12(11)6-4-10(14)15-12/h3-6H,7-8H2,1-2H3/b5-3-
InChIKeyBYLNAFSTHKXWHR-HYXAFXHYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one?
The IUPAC name of 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one (CID 71043723) is 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one.
What is the SMILES notation for 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one?
The canonical SMILES for 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one is CC(=O)/C=C\C1(C)CCC12C=CC(=O)O2.
What is the InChIKey of 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one?
The InChIKey is BYLNAFSTHKXWHR-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)3-5-11(2)7-8-12(11)6-4-10(14)15-12/h3-6H,7-8H2,1-2H3/b5-3-.
What are the key properties of 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one?
3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one has a molecular weight of 206.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(Z)-3-oxobut-1-enyl]-5-oxaspiro[3.4]oct-7-en-6-one is sourced from PubChem (CID 71043723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).