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

C16H26O4 — CID 86734834

IUPACethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
SMILESCCOC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C16H26O4/c1-5-19-15(18)11-13(17)8-6-7-12(2)9-10-14-16(3,4)20-14/h7,14H,5-6,8-11H2,1-4H3
InChIKeyCFNRPRZBJOATRO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.19
Rot. Bonds9

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

ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate (PubChem CID 86734834) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate.

Molecular Properties

Compound Nameethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
PubChem CID86734834
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate
SMILESCCOC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C16H26O4/c1-5-19-15(18)11-13(17)8-6-7-12(2)9-10-14-16(3,4)20-14/h7,14H,5-6,8-11H2,1-4H3
InChIKeyCFNRPRZBJOATRO-UHFFFAOYSA-N
XLogP3.19
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.19
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 ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The IUPAC name of ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate (CID 86734834) is ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate.
What is the SMILES notation for ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The canonical SMILES for ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate is CCOC(=O)CC(=O)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
The InChIKey is CFNRPRZBJOATRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-19-15(18)11-13(17)8-6-7-12(2)9-10-14-16(3,4)20-14/h7,14H,5-6,8-11H2,1-4H3.
What are the key properties of ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate?
ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3,3-dimethyloxiran-2-yl)-7-methyl-3-oxonon-6-enoate is sourced from PubChem (CID 86734834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).