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

C11H18O4 — CID 11074755

IUPACethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C(C)O)OCC
InChIInChI=1S/C11H18O4/c1-4-14-10(7-6-9(3)12)8-11(13)15-5-2/h6-9,12H,4-5H2,1-3H3/b7-6+,10-8+
InChIKeyCVXAGQIUKWHNTN-LQPGMRSMSA-N
MW214.26 g/mol
LogP1.41
Rot. Bonds6

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

ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate (PubChem CID 11074755) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
PubChem CID11074755
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
SMILESCCOC(=O)/C=C(\C=C\C(C)O)OCC
InChIInChI=1S/C11H18O4/c1-4-14-10(7-6-9(3)12)8-11(13)15-5-2/h6-9,12H,4-5H2,1-3H3/b7-6+,10-8+
InChIKeyCVXAGQIUKWHNTN-LQPGMRSMSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.41
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

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CID 101021108
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
CID 57369572
CID 57369572
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate (CID 11074755) is ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate is CCOC(=O)/C=C(\C=C\C(C)O)OCC.
What is the InChIKey of ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate?
The InChIKey is CVXAGQIUKWHNTN-LQPGMRSMSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-14-10(7-6-9(3)12)8-11(13)15-5-2/h6-9,12H,4-5H2,1-3H3/b7-6+,10-8+.
What are the key properties of ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate?
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate has a molecular weight of 214.26 g/mol, XLogP of 1.41, 6 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-hydroxyhepta-2,4-dienoate is sourced from PubChem (CID 11074755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).