5-chloro-3-(hydroxymethyl)pentanoic acid

C6H11ClO3 — CID 174605220

IUPAC5-chloro-3-(hydroxymethyl)pentanoic acid
SMILESO=C(O)CC(CO)CCCl
InChIInChI=1S/C6H11ClO3/c7-2-1-5(4-8)3-6(9)10/h5,8H,1-4H2,(H,9,10)
InChIKeyLADKSMDVHUOUFX-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.70
Rot. Bonds5

About 5-chloro-3-(hydroxymethyl)pentanoic acid

5-chloro-3-(hydroxymethyl)pentanoic acid (PubChem CID 174605220) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 5-chloro-3-(hydroxymethyl)pentanoic acid.

Molecular Properties

Compound Name5-chloro-3-(hydroxymethyl)pentanoic acid
PubChem CID174605220
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name5-chloro-3-(hydroxymethyl)pentanoic acid
SMILESO=C(O)CC(CO)CCCl
InChIInChI=1S/C6H11ClO3/c7-2-1-5(4-8)3-6(9)10/h5,8H,1-4H2,(H,9,10)
InChIKeyLADKSMDVHUOUFX-UHFFFAOYSA-N
XLogP0.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.70
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

(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
CID 174505230
3-(hydroxymethyl)-6,6-dimethylheptanoic acid
CID 157483134
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-(acetyloxymethyl)-4-hydroxybutanoic acid
CID 87535769
3,4-bis(8-chlorooctyl)hexanedioic acid
CID 89262302
3,4-bis(chloromethyl)hexanedioic acid
CID 538332
sodium;4-chloro-2-methylbutanoic acid;hydride
CID 174487019
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
3-ethylhexanedioic acid
CID 18477236
3,4,5-trichloropentanoic acid
CID 56627751
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
CID 87325012
3-tetradecyloctadecanoic acid
CID 18954670

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hydroxymethyl)pentanoic acid?
The IUPAC name of 5-chloro-3-(hydroxymethyl)pentanoic acid (CID 174605220) is 5-chloro-3-(hydroxymethyl)pentanoic acid.
What is the SMILES notation for 5-chloro-3-(hydroxymethyl)pentanoic acid?
The canonical SMILES for 5-chloro-3-(hydroxymethyl)pentanoic acid is O=C(O)CC(CO)CCCl.
What is the InChIKey of 5-chloro-3-(hydroxymethyl)pentanoic acid?
The InChIKey is LADKSMDVHUOUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c7-2-1-5(4-8)3-6(9)10/h5,8H,1-4H2,(H,9,10).
What are the key properties of 5-chloro-3-(hydroxymethyl)pentanoic acid?
5-chloro-3-(hydroxymethyl)pentanoic acid has a molecular weight of 166.60 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 174605220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).