methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate

C17H28O3 — CID 74040296

IUPACmethyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate
SMILESCCC(=CCCC(C)=CC(=O)OC)CCC1OC1(C)C
InChIInChI=1S/C17H28O3/c1-6-14(10-11-15-17(3,4)20-15)9-7-8-13(2)12-16(18)19-5/h9,12,15H,6-8,10-11H2,1-5H3
InChIKeyQOOHLTHFWGKKRY-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.18
Rot. Bonds8

About methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate

methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate (PubChem CID 74040296) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate.

Molecular Properties

Compound Namemethyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate
PubChem CID74040296
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate
SMILESCCC(=CCCC(C)=CC(=O)OC)CCC1OC1(C)C
InChIInChI=1S/C17H28O3/c1-6-14(10-11-15-17(3,4)20-15)9-7-8-13(2)12-16(18)19-5/h9,12,15H,6-8,10-11H2,1-5H3
InChIKeyQOOHLTHFWGKKRY-UHFFFAOYSA-N
XLogP4.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate?
The IUPAC name of methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate (CID 74040296) is methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate.
What is the SMILES notation for methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate?
The canonical SMILES for methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate is CCC(=CCCC(C)=CC(=O)OC)CCC1OC1(C)C.
What is the InChIKey of methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate?
The InChIKey is QOOHLTHFWGKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-14(10-11-15-17(3,4)20-15)9-7-8-13(2)12-16(18)19-5/h9,12,15H,6-8,10-11H2,1-5H3.
What are the key properties of methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate?
methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate has a molecular weight of 280.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3,3-dimethyloxiran-2-yl)-7-ethyl-3-methylnona-2,6-dienoate is sourced from PubChem (CID 74040296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).