2-chloro-3-methylbutanoate

C5H8ClO2- — CID 19083669

IUPAC2-chloro-3-methylbutanoate
SMILESCC(C)C(Cl)C(=O)[O-]
InChIInChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1
InChIKeyDDTJFSPKEIAZAM-UHFFFAOYSA-M
MW135.57 g/mol
LogP-0.00
Rot. Bonds2

About 2-chloro-3-methylbutanoate

2-chloro-3-methylbutanoate (PubChem CID 19083669) has the molecular formula C5H8ClO2- and a molecular weight of 135.57 g/mol. Its IUPAC name is 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Name2-chloro-3-methylbutanoate
PubChem CID19083669
Molecular FormulaC5H8ClO2-
Molecular Weight135.57 g/mol
Exact Mass135.02
IUPAC Name2-chloro-3-methylbutanoate
SMILESCC(C)C(Cl)C(=O)[O-]
InChIInChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1
InChIKeyDDTJFSPKEIAZAM-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

4-chloro-2,5-dimethylhexan-3-one
CID 71435660
3-chloro-2-methylbutanoate
CID 19773769
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
bis(2,2-dichloroacetate);nickel(2+)
CID 18984292
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
calcium bis(2-methylpropanoate)
CID 102602609
calcium bis(2,2-dichloroacetate)
CID 56953502
2-chloropropanedioate
CID 19901306
dilithium bis(2-methylpropanoate)
CID 86626069
dilithium;2-methylpropanedioate
CID 87066943

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylbutanoate?
The IUPAC name of 2-chloro-3-methylbutanoate (CID 19083669) is 2-chloro-3-methylbutanoate.
What is the SMILES notation for 2-chloro-3-methylbutanoate?
The canonical SMILES for 2-chloro-3-methylbutanoate is CC(C)C(Cl)C(=O)[O-].
What is the InChIKey of 2-chloro-3-methylbutanoate?
The InChIKey is DDTJFSPKEIAZAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1.
What are the key properties of 2-chloro-3-methylbutanoate?
2-chloro-3-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 2-chloro-3-methylbutanoate is sourced from PubChem (CID 19083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).