methyl 4-(2-cyanoethyl)-4-methylheptanoate

C12H21NO2 — CID 134988041

IUPACmethyl 4-(2-cyanoethyl)-4-methylheptanoate
SMILESCCCC(C)(CCC#N)CCC(=O)OC
InChIInChI=1S/C12H21NO2/c1-4-7-12(2,8-5-10-13)9-6-11(14)15-3/h4-9H2,1-3H3
InChIKeyZMIAROCSYGOQKW-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.05
Rot. Bonds7

About methyl 4-(2-cyanoethyl)-4-methylheptanoate

methyl 4-(2-cyanoethyl)-4-methylheptanoate (PubChem CID 134988041) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 4-(2-cyanoethyl)-4-methylheptanoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanoethyl)-4-methylheptanoate
PubChem CID134988041
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 4-(2-cyanoethyl)-4-methylheptanoate
SMILESCCCC(C)(CCC#N)CCC(=O)OC
InChIInChI=1S/C12H21NO2/c1-4-7-12(2,8-5-10-13)9-6-11(14)15-3/h4-9H2,1-3H3
InChIKeyZMIAROCSYGOQKW-UHFFFAOYSA-N
XLogP3.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-cyanocyclohexane-1-carboxylate
CID 10997650
Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Ethyl 2-(1-cyanocyclohexyl)acetate
CID 10965422
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Ethyl 2-cyano-2-propylpentanoate
CID 99502
Methyl 9-cyanononanoate
CID 11074353
Methyl 2-cyano-2-propylpentanoate
CID 12349932
Methyl 1-cyanocyclopentane-1-carboxylate
CID 22736532
Ethyl 2-cyano-2-ethyl-3-methylhexanoate
CID 45489849
Methyl 6-cyanohexanoate
CID 12409311
Methyl 11-cyanoundecanoate
CID 10977153
Ethyl 2-butyl-2-cyanohexanoate
CID 296279

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanoethyl)-4-methylheptanoate?
The IUPAC name of methyl 4-(2-cyanoethyl)-4-methylheptanoate (CID 134988041) is methyl 4-(2-cyanoethyl)-4-methylheptanoate.
What is the SMILES notation for methyl 4-(2-cyanoethyl)-4-methylheptanoate?
The canonical SMILES for methyl 4-(2-cyanoethyl)-4-methylheptanoate is CCCC(C)(CCC#N)CCC(=O)OC.
What is the InChIKey of methyl 4-(2-cyanoethyl)-4-methylheptanoate?
The InChIKey is ZMIAROCSYGOQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-7-12(2,8-5-10-13)9-6-11(14)15-3/h4-9H2,1-3H3.
What are the key properties of methyl 4-(2-cyanoethyl)-4-methylheptanoate?
methyl 4-(2-cyanoethyl)-4-methylheptanoate has a molecular weight of 211.30 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanoethyl)-4-methylheptanoate is sourced from PubChem (CID 134988041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).