ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate

C13H20O2 — CID 10035972

IUPACethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
SMILESC=C/C=C/CCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2/h4,6-7,11H,1,5,8-10H2,2-3H3/b7-6+,12-11+
InChIKeyPZDGZWNSWCOORY-PHFMIZANSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds7

About ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate

ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate (PubChem CID 10035972) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate.

Molecular Properties

Compound Nameethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
PubChem CID10035972
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
SMILESC=C/C=C/CCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2/h4,6-7,11H,1,5,8-10H2,2-3H3/b7-6+,12-11+
InChIKeyPZDGZWNSWCOORY-PHFMIZANSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,7E)-2-methyldeca-2,7,9-trienoate?
The IUPAC name of ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate (CID 10035972) is ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate.
What is the SMILES notation for ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate?
The canonical SMILES for ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate is C=C/C=C/CCC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate?
The InChIKey is PZDGZWNSWCOORY-PHFMIZANSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-12(3)13(14)15-5-2/h4,6-7,11H,1,5,8-10H2,2-3H3/b7-6+,12-11+.
What are the key properties of ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate?
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate has a molecular weight of 208.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate is sourced from PubChem (CID 10035972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).