(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid

C8H12O3 — CID 142196087

IUPAC(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
SMILESCC/C(=C\C=C(/C)O)C(=O)O
InChIInChI=1S/C8H12O3/c1-3-7(8(10)11)5-4-6(2)9/h4-5,9H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+
InChIKeyZIBAVVYQSKUNHQ-YDFGWWAZSA-N
MW156.18 g/mol
LogP1.87
Rot. Bonds3

About (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid

(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid (PubChem CID 142196087) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
PubChem CID142196087
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
SMILESCC/C(=C\C=C(/C)O)C(=O)O
InChIInChI=1S/C8H12O3/c1-3-7(8(10)11)5-4-6(2)9/h4-5,9H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+
InChIKeyZIBAVVYQSKUNHQ-YDFGWWAZSA-N
XLogP1.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(E)-2-ethylbut-2-enoic acid;hydrate
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(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate
CID 144690947
5-methylhexa-2,4-dien-2-ol
CID 173388590
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
ethane;(2E,4E,6E,8Z)-6-ethyl-5-methyldeca-2,4,6,8-tetraen-2-ol
CID 144690491
(2E,4E,8E,11E,14E,17E)-2-ethylicosa-2,4,8,11,14,17-hexaenoic acid
CID 87430534
2-ethylhexadeca-2,4,6-trienoic acid
CID 175162220
5-amino-2-ethylpent-2-enoic acid
CID 91086939
5-bromo-2-ethylpent-2-enoic acid
CID 173418213
(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid
CID 141187786

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid (CID 142196087) is (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid is CC/C(=C\C=C(/C)O)C(=O)O.
What is the InChIKey of (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid?
The InChIKey is ZIBAVVYQSKUNHQ-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7(8(10)11)5-4-6(2)9/h4-5,9H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+.
What are the key properties of (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid?
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid is sourced from PubChem (CID 142196087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).