(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one

C13H22O2 — CID 11095895

IUPAC(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C13H22O2/c1-10(6-5-7-11(2)14)8-9-12-13(3,4)15-12/h6,12H,5,7-9H2,1-4H3/b10-6+
InChIKeyISLYXXWUPOCIOG-UXBLZVDNSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds6

About (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one

(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one (PubChem CID 11095895) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one.

Molecular Properties

Compound Name(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
PubChem CID11095895
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one
SMILESCC(=O)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C13H22O2/c1-10(6-5-7-11(2)14)8-9-12-13(3,4)15-12/h6,12H,5,7-9H2,1-4H3/b10-6+
InChIKeyISLYXXWUPOCIOG-UXBLZVDNSA-N
XLogP3.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one?
The IUPAC name of (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one (CID 11095895) is (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one.
What is the SMILES notation for (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one?
The canonical SMILES for (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one is CC(=O)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one?
The InChIKey is ISLYXXWUPOCIOG-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(6-5-7-11(2)14)8-9-12-13(3,4)15-12/h6,12H,5,7-9H2,1-4H3/b10-6+.
What are the key properties of (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one?
(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-one is sourced from PubChem (CID 11095895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).