ethyl 2-hydroxyhexa-2,4-dienoate

C8H12O3 — CID 88829669

IUPACethyl 2-hydroxyhexa-2,4-dienoate
SMILESCC=CC=C(O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6,9H,4H2,1-2H3
InChIKeyKKTMIXNGJDUWMA-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.57
Rot. Bonds3

About ethyl 2-hydroxyhexa-2,4-dienoate

ethyl 2-hydroxyhexa-2,4-dienoate (PubChem CID 88829669) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-hydroxyhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-hydroxyhexa-2,4-dienoate
PubChem CID88829669
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 2-hydroxyhexa-2,4-dienoate
SMILESCC=CC=C(O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6,9H,4H2,1-2H3
InChIKeyKKTMIXNGJDUWMA-UHFFFAOYSA-N
XLogP1.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
CID 54729638
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
CID 159370772
CID 159370772
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
ethyl (Z)-4-(diethylamino)-2-hydroxy-4-oxobut-2-enoate
CID 138572235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxyhexa-2,4-dienoate?
The IUPAC name of ethyl 2-hydroxyhexa-2,4-dienoate (CID 88829669) is ethyl 2-hydroxyhexa-2,4-dienoate.
What is the SMILES notation for ethyl 2-hydroxyhexa-2,4-dienoate?
The canonical SMILES for ethyl 2-hydroxyhexa-2,4-dienoate is CC=CC=C(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxyhexa-2,4-dienoate?
The InChIKey is KKTMIXNGJDUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5-6-7(9)8(10)11-4-2/h3,5-6,9H,4H2,1-2H3.
What are the key properties of ethyl 2-hydroxyhexa-2,4-dienoate?
ethyl 2-hydroxyhexa-2,4-dienoate has a molecular weight of 156.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxyhexa-2,4-dienoate is sourced from PubChem (CID 88829669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).