ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate

C12H20O4 — CID 101021108

IUPACethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C(O)CC)OCC
InChIInChI=1S/C12H20O4/c1-4-10(13)7-8-11(15-5-2)9-12(14)16-6-3/h7-10,13H,4-6H2,1-3H3/b8-7+,11-9+
InChIKeyWMIQJSSIQWPBRI-MFDVASPDSA-N
MW228.29 g/mol
LogP1.80
Rot. Bonds7

About ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate

ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate (PubChem CID 101021108) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
PubChem CID101021108
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C(O)CC)OCC
InChIInChI=1S/C12H20O4/c1-4-10(13)7-8-11(15-5-2)9-12(14)16-6-3/h7-10,13H,4-6H2,1-3H3/b8-7+,11-9+
InChIKeyWMIQJSSIQWPBRI-MFDVASPDSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
CID 15325386
ethyl (2E,4E)-3-ethoxy-5-methyl-6-oxohepta-2,4-dienoate
CID 13463404
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
diethyl 6-amino-4-hydroxy-6-methylhept-2-enedioate
CID 123393717
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (E)-4-bromohex-2-enoate
CID 15382776

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate (CID 101021108) is ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate is CCOC(=O)/C=C(\C=C\C(O)CC)OCC.
What is the InChIKey of ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate?
The InChIKey is WMIQJSSIQWPBRI-MFDVASPDSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-10(13)7-8-11(15-5-2)9-12(14)16-6-3/h7-10,13H,4-6H2,1-3H3/b8-7+,11-9+.
What are the key properties of ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate?
ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-ethoxy-6-hydroxyocta-2,4-dienoate is sourced from PubChem (CID 101021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).