3-chloro-2-methylbutanoate

C5H8ClO2- — CID 19773769

IUPAC3-chloro-2-methylbutanoate
SMILESCC(Cl)C(C)C(=O)[O-]
InChIInChI=1S/C5H9ClO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1
InChIKeyUNGUJSNRAQRUQX-UHFFFAOYSA-M
MW135.57 g/mol
LogP-0.00
Rot. Bonds2

About 3-chloro-2-methylbutanoate

3-chloro-2-methylbutanoate (PubChem CID 19773769) has the molecular formula C5H8ClO2- and a molecular weight of 135.57 g/mol. Its IUPAC name is 3-chloro-2-methylbutanoate.

Molecular Properties

Compound Name3-chloro-2-methylbutanoate
PubChem CID19773769
Molecular FormulaC5H8ClO2-
Molecular Weight135.57 g/mol
Exact Mass135.02
IUPAC Name3-chloro-2-methylbutanoate
SMILESCC(Cl)C(C)C(=O)[O-]
InChIInChI=1S/C5H9ClO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1
InChIKeyUNGUJSNRAQRUQX-UHFFFAOYSA-M
XLogP-0.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.57
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
diazanium;2,3-dimethylbutanedioate
CID 162318469
(2S,3R)-3-hydroxy-2-methylbutanoate
CID 18654775
potassium 3,3-dihydroxy-2-methylpropanoate
CID 175445001
2-chloro-3-methylbutanoate
CID 19083669
azanium 3,3-dihydroxy-2-methylpropanoate
CID 164518262
bis(2,2-dichloroacetate);nickel(2+)
CID 18984292
calcium bis(2-methylpropanoate)
CID 102602609
calcium bis(2,2-dichloroacetate)
CID 56953502
2-chloropropanedioate
CID 19901306
disilver;2-methylpropanedioate
CID 121393244
bis(2,2-dichloroacetate);iron(2+)
CID 18984297

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methylbutanoate?
The IUPAC name of 3-chloro-2-methylbutanoate (CID 19773769) is 3-chloro-2-methylbutanoate.
What is the SMILES notation for 3-chloro-2-methylbutanoate?
The canonical SMILES for 3-chloro-2-methylbutanoate is CC(Cl)C(C)C(=O)[O-].
What is the InChIKey of 3-chloro-2-methylbutanoate?
The InChIKey is UNGUJSNRAQRUQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9ClO2/c1-3(4(2)6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1.
What are the key properties of 3-chloro-2-methylbutanoate?
3-chloro-2-methylbutanoate has a molecular weight of 135.57 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylbutanoate is sourced from PubChem (CID 19773769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).