4-chloro-4-hydroxybutanoic acid

C4H7ClO3 — CID 87098344

IUPAC4-chloro-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)Cl
InChIInChI=1S/C4H7ClO3/c5-3(6)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)
InChIKeyKTRTVGNNKOGMEL-UHFFFAOYSA-N
MW138.55 g/mol
LogP0.41
Rot. Bonds3

About 4-chloro-4-hydroxybutanoic acid

4-chloro-4-hydroxybutanoic acid (PubChem CID 87098344) has the molecular formula C4H7ClO3 and a molecular weight of 138.55 g/mol. Its IUPAC name is 4-chloro-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-chloro-4-hydroxybutanoic acid
PubChem CID87098344
Molecular FormulaC4H7ClO3
Molecular Weight138.55 g/mol
Exact Mass138.01
IUPAC Name4-chloro-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)Cl
InChIInChI=1S/C4H7ClO3/c5-3(6)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)
InChIKeyKTRTVGNNKOGMEL-UHFFFAOYSA-N
XLogP0.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.55
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-6-hydroxyhexanoic acid
CID 175264198
4,7,10-trihydroxytridecanedioic acid
CID 174508120
sodium;2-chloropentanedioic acid;hydride
CID 173293436
tris(2-carboxyethyl)-hydroxyphosphanium
CID 87704459
1-chloropropane-1,3-diol;octadecanoic acid
CID 175542698
(2S)-2-sulfanylpentanedioic acid
CID 87305291
4-amino-4-hydroxybutanoic acid;palladium
CID 87204989
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
(4S)-4-hydroxyhexanoic acid
CID 14057564
sodium;hydride;(2R)-2-hydroxypentanedioic acid
CID 174887046
4-hydroxy-5-sulfanylpentanoic acid
CID 22119508
4-hydroxy-5-iodo-5-oxopentanoic acid
CID 90138235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-hydroxybutanoic acid?
The IUPAC name of 4-chloro-4-hydroxybutanoic acid (CID 87098344) is 4-chloro-4-hydroxybutanoic acid.
What is the SMILES notation for 4-chloro-4-hydroxybutanoic acid?
The canonical SMILES for 4-chloro-4-hydroxybutanoic acid is O=C(O)CCC(O)Cl.
What is the InChIKey of 4-chloro-4-hydroxybutanoic acid?
The InChIKey is KTRTVGNNKOGMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3/c5-3(6)1-2-4(7)8/h3,6H,1-2H2,(H,7,8).
What are the key properties of 4-chloro-4-hydroxybutanoic acid?
4-chloro-4-hydroxybutanoic acid has a molecular weight of 138.55 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-hydroxybutanoic acid is sourced from PubChem (CID 87098344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).