5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid

C10H12O5 — CID 118897143

IUPAC5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid
SMILESC=CC(=O)OCC(O)C=C=C(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-3-9(12)15-6-8(11)5-4-7(2)10(13)14/h3,5,8,11H,1,6H2,2H3,(H,13,14)
InChIKeyVKFFOUMSQBLMKX-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.26
Rot. Bonds5

About 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid

5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid (PubChem CID 118897143) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid
PubChem CID118897143
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid
SMILESC=CC(=O)OCC(O)C=C=C(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-3-9(12)15-6-8(11)5-4-7(2)10(13)14/h3,5,8,11H,1,6H2,2H3,(H,13,14)
InChIKeyVKFFOUMSQBLMKX-UHFFFAOYSA-N
XLogP0.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
CID 173498844
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
2-hydroxyethyl prop-2-enoate;2-methylprop-2-enoic acid;propane-1,2-diol
CID 159522271

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid?
The IUPAC name of 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid (CID 118897143) is 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid?
The canonical SMILES for 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid is C=CC(=O)OCC(O)C=C=C(C)C(=O)O.
What is the InChIKey of 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid?
The InChIKey is VKFFOUMSQBLMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-9(12)15-6-8(11)5-4-7(2)10(13)14/h3,5,8,11H,1,6H2,2H3,(H,13,14).
What are the key properties of 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid?
5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-6-prop-2-enoyloxyhexa-2,3-dienoic acid is sourced from PubChem (CID 118897143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).