ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate

C14H22O2 — CID 6272530

IUPACethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate
SMILESCCOC(=O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+
InChIKeyOUMILASNGJWLED-JPTKLRQTSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds6

About ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate

ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate (PubChem CID 6272530) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate
PubChem CID6272530
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate
SMILESCCOC(=O)/C=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+
InChIKeyOUMILASNGJWLED-JPTKLRQTSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate?
The IUPAC name of ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate (CID 6272530) is ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate.
What is the SMILES notation for ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate?
The canonical SMILES for ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate is CCOC(=O)/C=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate?
The InChIKey is OUMILASNGJWLED-JPTKLRQTSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-16-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3/b11-7+,13-10+.
What are the key properties of ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate?
ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate has a molecular weight of 222.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5,9-dimethyldeca-2,4,8-trienoate is sourced from PubChem (CID 6272530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).