4-formyl-5-hydroxy-4-methylpentanoic acid

C7H12O4 — CID 123307328

IUPAC4-formyl-5-hydroxy-4-methylpentanoic acid
SMILESCC(C=O)(CO)CCC(=O)O
InChIInChI=1S/C7H12O4/c1-7(4-8,5-9)3-2-6(10)11/h4,9H,2-3,5H2,1H3,(H,10,11)
InChIKeyGHILDFIPBIPYLB-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.05
Rot. Bonds5

About 4-formyl-5-hydroxy-4-methylpentanoic acid

4-formyl-5-hydroxy-4-methylpentanoic acid (PubChem CID 123307328) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-formyl-5-hydroxy-4-methylpentanoic acid.

Molecular Properties

Compound Name4-formyl-5-hydroxy-4-methylpentanoic acid
PubChem CID123307328
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name4-formyl-5-hydroxy-4-methylpentanoic acid
SMILESCC(C=O)(CO)CCC(=O)O
InChIInChI=1S/C7H12O4/c1-7(4-8,5-9)3-2-6(10)11/h4,9H,2-3,5H2,1H3,(H,10,11)
InChIKeyGHILDFIPBIPYLB-UHFFFAOYSA-N
XLogP0.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
4-ethyl-4-formylheptanedioic acid
CID 102446451
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-bromo-4-methyl-6-oxohexanoic acid
CID 175480770
2-(hydroxymethyl)-2,3-dimethylhexanedioic acid
CID 91573436
6-amino-7-hydroxy-4,4,6-trimethylheptanoic acid
CID 137482879
(2R)-2-amino-2-formylpentanedioic acid
CID 90902003
4,4-dimethylhexanoic acid
CID 12563914
3-aminopropanoic acid;3-formyl-2,4-dihydroxy-3-methylbutanoic acid
CID 174405460

Frequently Asked Questions

What is the IUPAC name of 4-formyl-5-hydroxy-4-methylpentanoic acid?
The IUPAC name of 4-formyl-5-hydroxy-4-methylpentanoic acid (CID 123307328) is 4-formyl-5-hydroxy-4-methylpentanoic acid.
What is the SMILES notation for 4-formyl-5-hydroxy-4-methylpentanoic acid?
The canonical SMILES for 4-formyl-5-hydroxy-4-methylpentanoic acid is CC(C=O)(CO)CCC(=O)O.
What is the InChIKey of 4-formyl-5-hydroxy-4-methylpentanoic acid?
The InChIKey is GHILDFIPBIPYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(4-8,5-9)3-2-6(10)11/h4,9H,2-3,5H2,1H3,(H,10,11).
What are the key properties of 4-formyl-5-hydroxy-4-methylpentanoic acid?
4-formyl-5-hydroxy-4-methylpentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-5-hydroxy-4-methylpentanoic acid is sourced from PubChem (CID 123307328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).