3-hydroxy-3-iodobutanoic acid

C4H7IO3 — CID 174497141

IUPAC3-hydroxy-3-iodobutanoic acid
SMILESCC(O)(I)CC(=O)O
InChIInChI=1S/C4H7IO3/c1-4(5,8)2-3(6)7/h8H,2H2,1H3,(H,6,7)
InChIKeyFIOOCBNQNYGKFE-UHFFFAOYSA-N
MW230.00 g/mol
LogP0.60
Rot. Bonds2

About 3-hydroxy-3-iodobutanoic acid

3-hydroxy-3-iodobutanoic acid (PubChem CID 174497141) has the molecular formula C4H7IO3 and a molecular weight of 230.00 g/mol. Its IUPAC name is 3-hydroxy-3-iodobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-iodobutanoic acid
PubChem CID174497141
Molecular FormulaC4H7IO3
Molecular Weight230.00 g/mol
Exact Mass229.94
IUPAC Name3-hydroxy-3-iodobutanoic acid
SMILESCC(O)(I)CC(=O)O
InChIInChI=1S/C4H7IO3/c1-4(5,8)2-3(6)7/h8H,2H2,1H3,(H,6,7)
InChIKeyFIOOCBNQNYGKFE-UHFFFAOYSA-N
XLogP0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.00
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
CID 54669581
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
CID 174276018
CID 174276018
3,3-dichlorobutanoic acid
CID 56997062
CID 6335619
CID 6335619
3,5-dihydroxy-3,4,4-trimethylpentanoic acid
CID 19778708

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-iodobutanoic acid?
The IUPAC name of 3-hydroxy-3-iodobutanoic acid (CID 174497141) is 3-hydroxy-3-iodobutanoic acid.
What is the SMILES notation for 3-hydroxy-3-iodobutanoic acid?
The canonical SMILES for 3-hydroxy-3-iodobutanoic acid is CC(O)(I)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-iodobutanoic acid?
The InChIKey is FIOOCBNQNYGKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7IO3/c1-4(5,8)2-3(6)7/h8H,2H2,1H3,(H,6,7).
What are the key properties of 3-hydroxy-3-iodobutanoic acid?
3-hydroxy-3-iodobutanoic acid has a molecular weight of 230.00 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-iodobutanoic acid is sourced from PubChem (CID 174497141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).