ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate

C12H18O2 — CID 71587513

IUPACethyl (2E,4Z,7Z)-deca-2,4,7-trienoate
SMILESCC/C=C\C/C=C\C=C\C(=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/b6-5-,9-8-,11-10+
InChIKeyKRCQDQXKPOKJOE-GCTHIBTKSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds6

About ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate

ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate (PubChem CID 71587513) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate.

Molecular Properties

Compound Nameethyl (2E,4Z,7Z)-deca-2,4,7-trienoate
PubChem CID71587513
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl (2E,4Z,7Z)-deca-2,4,7-trienoate
SMILESCC/C=C\C/C=C\C=C\C(=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/b6-5-,9-8-,11-10+
InChIKeyKRCQDQXKPOKJOE-GCTHIBTKSA-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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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl sorbate
CID 1550470
Ethyl (E)-2-heptenoate
CID 5358363
Allyl sorbate
CID 6435833
Ethyl trans-2-hexenoate
CID 5364778
Ethyl 2-decenoate, (2E)-
CID 5463904
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Methyl oct-2-enoate
CID 5364532
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate?
The IUPAC name of ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate (CID 71587513) is ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate.
What is the SMILES notation for ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate?
The canonical SMILES for ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate is CC/C=C\C/C=C\C=C\C(=O)OCC.
What is the InChIKey of ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate?
The InChIKey is KRCQDQXKPOKJOE-GCTHIBTKSA-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/b6-5-,9-8-,11-10+.
What are the key properties of ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate?
ethyl (2E,4Z,7Z)-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 (2E,4Z,7Z)-deca-2,4,7-trienoate is sourced from PubChem (CID 71587513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).