ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate

C17H26O3 — CID 54191556

IUPACethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)CCC1OC1(C)C
InChIInChI=1S/C17H26O3/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h7-9,12,15H,6,10-11H2,1-5H3
InChIKeyPIWGAAJRUNAKBO-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.96
Rot. Bonds7

About ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate

ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate (PubChem CID 54191556) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
PubChem CID54191556
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)CCC1OC1(C)C
InChIInChI=1S/C17H26O3/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h7-9,12,15H,6,10-11H2,1-5H3
InChIKeyPIWGAAJRUNAKBO-UHFFFAOYSA-N
XLogP3.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-3,7-dimethylnona-2,4,6-trienoate?
The IUPAC name of ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate (CID 54191556) is ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate.
What is the SMILES notation for ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate?
The canonical SMILES for ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate is CCOC(=O)C=C(C)C=CC=C(C)CCC1OC1(C)C.
What is the InChIKey of ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate?
The InChIKey is PIWGAAJRUNAKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-6-19-16(18)12-14(3)9-7-8-13(2)10-11-15-17(4,5)20-15/h7-9,12,15H,6,10-11H2,1-5H3.
What are the key properties of ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate?
ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate has a molecular weight of 278.39 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,4,6-trienoate is sourced from PubChem (CID 54191556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).