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

C17H28O4 — CID 86734833

IUPACmethyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate
SMILESCOC(=O)C(C)(C)C(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C17H28O4/c1-12(10-11-14-17(4,5)21-14)8-7-9-13(18)16(2,3)15(19)20-6/h8,14H,7,9-11H2,1-6H3
InChIKeyNINBCGWCRLSGHY-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.44
Rot. Bonds8

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

methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate (PubChem CID 86734833) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate.

Molecular Properties

Compound Namemethyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate
PubChem CID86734833
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate
SMILESCOC(=O)C(C)(C)C(=O)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C17H28O4/c1-12(10-11-14-17(4,5)21-14)8-7-9-13(18)16(2,3)15(19)20-6/h8,14H,7,9-11H2,1-6H3
InChIKeyNINBCGWCRLSGHY-UHFFFAOYSA-N
XLogP3.44
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.44
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)-2,2,7-trimethyl-3-oxonon-6-enoate?
The IUPAC name of methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate (CID 86734833) is methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate.
What is the SMILES notation for methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate?
The canonical SMILES for methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate is COC(=O)C(C)(C)C(=O)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate?
The InChIKey is NINBCGWCRLSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(10-11-14-17(4,5)21-14)8-7-9-13(18)16(2,3)15(19)20-6/h8,14H,7,9-11H2,1-6H3.
What are the key properties of methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate?
methyl 9-(3,3-dimethyloxiran-2-yl)-2,2,7-trimethyl-3-oxonon-6-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.44, 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)-2,2,7-trimethyl-3-oxonon-6-enoate is sourced from PubChem (CID 86734833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).