3,3-dichloro-2-ethyl-5-hydroxypentanoic acid

C7H12Cl2O3 — CID 87745936

IUPAC3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
SMILESCCC(C(=O)O)C(Cl)(Cl)CCO
InChIInChI=1S/C7H12Cl2O3/c1-2-5(6(11)12)7(8,9)3-4-10/h5,10H,2-4H2,1H3,(H,11,12)
InChIKeyNMCYTEYBYQBPEC-UHFFFAOYSA-N
MW215.08 g/mol
LogP1.65
Rot. Bonds5

About 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid

3,3-dichloro-2-ethyl-5-hydroxypentanoic acid (PubChem CID 87745936) has the molecular formula C7H12Cl2O3 and a molecular weight of 215.08 g/mol. Its IUPAC name is 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
PubChem CID87745936
Molecular FormulaC7H12Cl2O3
Molecular Weight215.08 g/mol
Exact Mass214.02
IUPAC Name3,3-dichloro-2-ethyl-5-hydroxypentanoic acid
SMILESCCC(C(=O)O)C(Cl)(Cl)CCO
InChIInChI=1S/C7H12Cl2O3/c1-2-5(6(11)12)7(8,9)3-4-10/h5,10H,2-4H2,1H3,(H,11,12)
InChIKeyNMCYTEYBYQBPEC-UHFFFAOYSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 51.65
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

(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-ethyl-3,4-dihydroxy-3-(hydroxymethyl)butanoic acid
CID 20669294
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-cyano-3-ethyl-2-propylbutanedioic acid
CID 151105351
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
3,3-dichloro-5-hydroxypentan-2-one
CID 11105805
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
2-chloro-4-hydroxy-2-methylbutanoic acid
CID 54026852
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
CID 175015418
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
3-cyano-2-ethyl-3-hydroxybutanoic acid
CID 174847325

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid?
The IUPAC name of 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid (CID 87745936) is 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid.
What is the SMILES notation for 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid?
The canonical SMILES for 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid is CCC(C(=O)O)C(Cl)(Cl)CCO.
What is the InChIKey of 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid?
The InChIKey is NMCYTEYBYQBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O3/c1-2-5(6(11)12)7(8,9)3-4-10/h5,10H,2-4H2,1H3,(H,11,12).
What are the key properties of 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid?
3,3-dichloro-2-ethyl-5-hydroxypentanoic acid has a molecular weight of 215.08 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-ethyl-5-hydroxypentanoic acid is sourced from PubChem (CID 87745936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).