sodium;4-chloro-2-methylbutanoic acid;hydride

C5H10ClNaO2 — CID 174487019

IUPACsodium;4-chloro-2-methylbutanoic acid;hydride
SMILESCC(CCCl)C(=O)O.[H-].[Na+]
InChIInChI=1S/C5H9ClO2.Na.H/c1-4(2-3-6)5(7)8;;/h4H,2-3H2,1H3,(H,7,8);;/q;+1;-1
InChIKeyLAVMRBAALJROKW-UHFFFAOYSA-N
MW160.58 g/mol
LogP-1.55
Rot. Bonds3

About sodium;4-chloro-2-methylbutanoic acid;hydride

sodium;4-chloro-2-methylbutanoic acid;hydride (PubChem CID 174487019) has the molecular formula C5H10ClNaO2 and a molecular weight of 160.58 g/mol. Its IUPAC name is sodium;4-chloro-2-methylbutanoic acid;hydride.

Molecular Properties

Compound Namesodium;4-chloro-2-methylbutanoic acid;hydride
PubChem CID174487019
Molecular FormulaC5H10ClNaO2
Molecular Weight160.58 g/mol
Exact Mass160.03
IUPAC Namesodium;4-chloro-2-methylbutanoic acid;hydride
SMILESCC(CCCl)C(=O)O.[H-].[Na+]
InChIInChI=1S/C5H9ClO2.Na.H/c1-4(2-3-6)5(7)8;;/h4H,2-3H2,1H3,(H,7,8);;/q;+1;-1
InChIKeyLAVMRBAALJROKW-UHFFFAOYSA-N
XLogP-1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.58
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
5-hydroxy-2-methylhexanoic acid
CID 19873756
calcium;hydride;2-methylpentanedioic acid
CID 173414295
2-methyl-4-phosphorosobutanoic acid
CID 56613842
CID 159174397
CID 159174397
4-amino-2-methylbutanoic acid
CID 3759025
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
calcium;hydride;2-methylhexanoic acid
CID 173227921
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
5-chloro-2-methyloctanoic acid
CID 142757050

Frequently Asked Questions

What is the IUPAC name of sodium;4-chloro-2-methylbutanoic acid;hydride?
The IUPAC name of sodium;4-chloro-2-methylbutanoic acid;hydride (CID 174487019) is sodium;4-chloro-2-methylbutanoic acid;hydride.
What is the SMILES notation for sodium;4-chloro-2-methylbutanoic acid;hydride?
The canonical SMILES for sodium;4-chloro-2-methylbutanoic acid;hydride is CC(CCCl)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;4-chloro-2-methylbutanoic acid;hydride?
The InChIKey is LAVMRBAALJROKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.Na.H/c1-4(2-3-6)5(7)8;;/h4H,2-3H2,1H3,(H,7,8);;/q;+1;-1.
What are the key properties of sodium;4-chloro-2-methylbutanoic acid;hydride?
sodium;4-chloro-2-methylbutanoic acid;hydride has a molecular weight of 160.58 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chloro-2-methylbutanoic acid;hydride is sourced from PubChem (CID 174487019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).