4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid

C9H14O3 — CID 163057960

IUPAC4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
SMILESCCC(C=C(C)C(=O)O)=C(C)O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)5-6(2)9(11)12/h5,10H,4H2,1-3H3,(H,11,12)
InChIKeyFWUXRYRIVHOTGH-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.26
Rot. Bonds3

About 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid

4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid (PubChem CID 163057960) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
PubChem CID163057960
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
SMILESCCC(C=C(C)C(=O)O)=C(C)O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)5-6(2)9(11)12/h5,10H,4H2,1-3H3,(H,11,12)
InChIKeyFWUXRYRIVHOTGH-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.26
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,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
CID 142132997
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
2-methylbut-2-enoic acid;silane
CID 173038853
formaldehyde;2-methyl-4-oxohept-2-enoic acid
CID 88664634
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
CID 158703292
CID 158703292

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid?
The IUPAC name of 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid (CID 163057960) is 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid.
What is the SMILES notation for 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid?
The canonical SMILES for 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid is CCC(C=C(C)C(=O)O)=C(C)O.
What is the InChIKey of 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid?
The InChIKey is FWUXRYRIVHOTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(7(3)10)5-6(2)9(11)12/h5,10H,4H2,1-3H3,(H,11,12).
What are the key properties of 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid?
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid has a molecular weight of 170.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 163057960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).