methyl 4-chloro-4-cyano-3,3-dimethylbutanoate

C8H12ClNO2 — CID 54380267

IUPACmethyl 4-chloro-4-cyano-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)C(Cl)C#N
InChIInChI=1S/C8H12ClNO2/c1-8(2,6(9)5-10)4-7(11)12-3/h6H,4H2,1-3H3
InChIKeyUZJYXDSARUESDF-UHFFFAOYSA-N
MW189.64 g/mol
LogP1.71
Rot. Bonds3

About methyl 4-chloro-4-cyano-3,3-dimethylbutanoate

methyl 4-chloro-4-cyano-3,3-dimethylbutanoate (PubChem CID 54380267) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is methyl 4-chloro-4-cyano-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-4-cyano-3,3-dimethylbutanoate
PubChem CID54380267
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Namemethyl 4-chloro-4-cyano-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)C(Cl)C#N
InChIInChI=1S/C8H12ClNO2/c1-8(2,6(9)5-10)4-7(11)12-3/h6H,4H2,1-3H3
InChIKeyUZJYXDSARUESDF-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5,5-tricyano-3,3-dimethylpent-4-enoate
CID 12662493
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 3-amino-3-chlorobutanoate
CID 174994558
dimethyl 3-cyanopentanedioate
CID 14911868
1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate
CID 174906092
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 4,4-dicyanobutanoate
CID 14027172
2-chloro-3-methoxy-3-methylpentanenitrile
CID 130655769
methyl 2-[(2-cyano-2-methylpropanoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 55151953
methyl 2,2,4-trichloro-4-cyanobutanoate
CID 19962415

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-cyano-3,3-dimethylbutanoate?
The IUPAC name of methyl 4-chloro-4-cyano-3,3-dimethylbutanoate (CID 54380267) is methyl 4-chloro-4-cyano-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-chloro-4-cyano-3,3-dimethylbutanoate?
The canonical SMILES for methyl 4-chloro-4-cyano-3,3-dimethylbutanoate is COC(=O)CC(C)(C)C(Cl)C#N.
What is the InChIKey of methyl 4-chloro-4-cyano-3,3-dimethylbutanoate?
The InChIKey is UZJYXDSARUESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-8(2,6(9)5-10)4-7(11)12-3/h6H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-4-cyano-3,3-dimethylbutanoate?
methyl 4-chloro-4-cyano-3,3-dimethylbutanoate has a molecular weight of 189.64 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-cyano-3,3-dimethylbutanoate is sourced from PubChem (CID 54380267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).