methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate

C15H24O4 — CID 71444665

IUPACmethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
SMILESCOC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C15H24O4/c1-11(8-9-13-15(2,3)19-13)6-5-7-12(16)10-14(17)18-4/h6,13H,5,7-10H2,1-4H3
InChIKeyUEELEAXIRIIHEM-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.80
Rot. Bonds8

About methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate

methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate (PubChem CID 71444665) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
PubChem CID71444665
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
SMILESCOC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C15H24O4/c1-11(8-9-13-15(2,3)19-13)6-5-7-12(16)10-14(17)18-4/h6,13H,5,7-10H2,1-4H3
InChIKeyUEELEAXIRIIHEM-UHFFFAOYSA-N
XLogP2.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The IUPAC name of methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate (CID 71444665) is methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate.
What is the SMILES notation for methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The canonical SMILES for methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate is COC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The InChIKey is UEELEAXIRIIHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(8-9-13-15(2,3)19-13)6-5-7-12(16)10-14(17)18-4/h6,13H,5,7-10H2,1-4H3.
What are the key properties of methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate is sourced from PubChem (CID 71444665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).