4,5-dihydroxy-2,4-dimethylpent-2-enoic acid

C7H12O4 — CID 54092775

IUPAC4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)(O)CO)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(6(9)10)3-7(2,11)4-8/h3,8,11H,4H2,1-2H3,(H,9,10)
InChIKeyMVABYOCCHUWKLR-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.24
Rot. Bonds3

About 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid

4,5-dihydroxy-2,4-dimethylpent-2-enoic acid (PubChem CID 54092775) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
PubChem CID54092775
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
SMILESCC(=CC(C)(O)CO)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(6(9)10)3-7(2,11)4-8/h3,8,11H,4H2,1-2H3,(H,9,10)
InChIKeyMVABYOCCHUWKLR-UHFFFAOYSA-N
XLogP-0.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
CID 175503380
4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 57320449
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
2-(2-hydroxyethoxy)ethanol;4-(2-hydroxyethoxy)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 89407398
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
4-(hydroxymethyl)-2,5,5-trimethylhex-2-enoic acid
CID 87326471
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
5-hydroxy-3,5-dimethylnon-3-en-2-one
CID 91212122

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid?
The IUPAC name of 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid (CID 54092775) is 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid.
What is the SMILES notation for 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid?
The canonical SMILES for 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid is CC(=CC(C)(O)CO)C(=O)O.
What is the InChIKey of 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid?
The InChIKey is MVABYOCCHUWKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(6(9)10)3-7(2,11)4-8/h3,8,11H,4H2,1-2H3,(H,9,10).
What are the key properties of 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid?
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid has a molecular weight of 160.17 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 54092775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).