ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate

C10H16O2 — CID 14735759

IUPACethyl (2E,4Z)-3-ethylhexa-2,4-dienoate
SMILESC/C=C\C(=C\C(=O)OCC)CC
InChIInChI=1S/C10H16O2/c1-4-7-9(5-2)8-10(11)12-6-3/h4,7-8H,5-6H2,1-3H3/b7-4-,9-8+
InChIKeyCTQFXHNHLTWRCH-NKUJDFQBSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds4

About ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate

ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate (PubChem CID 14735759) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-3-ethylhexa-2,4-dienoate
PubChem CID14735759
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl (2E,4Z)-3-ethylhexa-2,4-dienoate
SMILESC/C=C\C(=C\C(=O)OCC)CC
InChIInChI=1S/C10H16O2/c1-4-7-9(5-2)8-10(11)12-6-3/h4,7-8H,5-6H2,1-3H3/b7-4-,9-8+
InChIKeyCTQFXHNHLTWRCH-NKUJDFQBSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
2-Hexenyl propionate, (2E)-
CID 5352463
Ethyl trans-2-hexenoate
CID 5364778
Neryl propionate
CID 5365982
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Geranyl propionate
CID 5355853

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate (CID 14735759) is ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate is C/C=C\C(=C\C(=O)OCC)CC.
What is the InChIKey of ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate?
The InChIKey is CTQFXHNHLTWRCH-NKUJDFQBSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-9(5-2)8-10(11)12-6-3/h4,7-8H,5-6H2,1-3H3/b7-4-,9-8+.
What are the key properties of ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate?
ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-3-ethylhexa-2,4-dienoate is sourced from PubChem (CID 14735759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).