5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid

C11H16O5 — CID 129317620

IUPAC5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid
SMILESCCOC(=O)COC(=CC=CC(=O)O)CC
InChIInChI=1S/C11H16O5/c1-3-9(6-5-7-10(12)13)16-8-11(14)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyIDZDEHUYGUQSEV-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.50
Rot. Bonds7

About 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid

5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid (PubChem CID 129317620) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid
PubChem CID129317620
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid
SMILESCCOC(=O)COC(=CC=CC(=O)O)CC
InChIInChI=1S/C11H16O5/c1-3-9(6-5-7-10(12)13)16-8-11(14)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyIDZDEHUYGUQSEV-UHFFFAOYSA-N
XLogP1.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.50
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

bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
ethyl 2-(5-fluorohexa-2,4-dien-2-yloxy)acetate
CID 123370937
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
ethyl 2-carbonochloridoyloxyacetate
CID 13397505
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(2-ethoxy-2-oxoethyl) 2-hydroxyacetate
CID 57037342
(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid
CID 106435748
ethyl acetate;hexa-2,4-dienoic acid
CID 173416974
2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid (CID 129317620) is 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid is CCOC(=O)COC(=CC=CC(=O)O)CC.
What is the InChIKey of 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid?
The InChIKey is IDZDEHUYGUQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-9(6-5-7-10(12)13)16-8-11(14)15-4-2/h5-7H,3-4,8H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid?
5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoethoxy)hepta-2,4-dienoic acid is sourced from PubChem (CID 129317620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).