[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C15H22O4 — CID 101287970

IUPAC[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C
InChIInChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+
InChIKeyYUKPREWTVSFVQW-VOTSOKGWSA-N
MW266.34 g/mol
LogP2.41
Rot. Bonds3

About [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 101287970) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID101287970
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C
InChIInChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+
InChIKeyYUKPREWTVSFVQW-VOTSOKGWSA-N
XLogP2.41
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 101287970) is [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)/C=C/C12OC1(C)CC(OC(C)=O)CC2(C)C.
What is the InChIKey of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is YUKPREWTVSFVQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(16)6-7-15-13(3,4)8-12(18-11(2)17)9-14(15,5)19-15/h6-7,12H,8-9H2,1-5H3/b7-6+.
What are the key properties of [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 101287970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).