ethyl deca-2,4,7-trienoate

C12H18O2 — CID 3018771

IUPACethyl deca-2,4,7-trienoate
SMILESCCC=CCC=CC=CC(=O)OCC
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyKRCQDQXKPOKJOE-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds6

About ethyl deca-2,4,7-trienoate

ethyl deca-2,4,7-trienoate (PubChem CID 3018771) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl deca-2,4,7-trienoate.

Molecular Properties

Compound Nameethyl deca-2,4,7-trienoate
PubChem CID3018771
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl deca-2,4,7-trienoate
SMILESCCC=CCC=CC=CC(=O)OCC
InChIInChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyKRCQDQXKPOKJOE-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
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 deca-2,4,7-trienoate?
The IUPAC name of ethyl deca-2,4,7-trienoate (CID 3018771) is ethyl deca-2,4,7-trienoate.
What is the SMILES notation for ethyl deca-2,4,7-trienoate?
The canonical SMILES for ethyl deca-2,4,7-trienoate is CCC=CCC=CC=CC(=O)OCC.
What is the InChIKey of ethyl deca-2,4,7-trienoate?
The InChIKey is KRCQDQXKPOKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of ethyl deca-2,4,7-trienoate?
ethyl deca-2,4,7-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl deca-2,4,7-trienoate is sourced from PubChem (CID 3018771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).