(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid

C8H10O4 — CID 15576075

IUPAC(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
SMILESCCOC(=O)/C=C/C=C/C(=O)O
InChIInChI=1S/C8H10O4/c1-2-12-8(11)6-4-3-5-7(9)10/h3-6H,2H2,1H3,(H,9,10)/b5-3+,6-4+
InChIKeyYBLSYYBXEJACDQ-GGWOSOGESA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds4

About (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid

(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid (PubChem CID 15576075) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
PubChem CID15576075
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
SMILESCCOC(=O)/C=C/C=C/C(=O)O
InChIInChI=1S/C8H10O4/c1-2-12-8(11)6-4-3-5-7(9)10/h3-6H,2H2,1H3,(H,9,10)/b5-3+,6-4+
InChIKeyYBLSYYBXEJACDQ-GGWOSOGESA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
2-aminoacetic acid;(E)-4-ethoxy-4-oxobut-2-enoic acid
CID 5358901
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid (CID 15576075) is (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid is CCOC(=O)/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid?
The InChIKey is YBLSYYBXEJACDQ-GGWOSOGESA-N. The full InChI is InChI=1S/C8H10O4/c1-2-12-8(11)6-4-3-5-7(9)10/h3-6H,2H2,1H3,(H,9,10)/b5-3+,6-4+.
What are the key properties of (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid?
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid is sourced from PubChem (CID 15576075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).