methyl 4-(1-cyanoethyl)-4-methylheptanoate

C12H21NO2 — CID 134916331

IUPACmethyl 4-(1-cyanoethyl)-4-methylheptanoate
SMILESCCCC(C)(CCC(=O)OC)C(C)C#N
InChIInChI=1S/C12H21NO2/c1-5-7-12(3,10(2)9-13)8-6-11(14)15-4/h10H,5-8H2,1-4H3
InChIKeyKRVABKFBKASRBR-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.91
Rot. Bonds6

About methyl 4-(1-cyanoethyl)-4-methylheptanoate

methyl 4-(1-cyanoethyl)-4-methylheptanoate (PubChem CID 134916331) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl 4-(1-cyanoethyl)-4-methylheptanoate.

Molecular Properties

Compound Namemethyl 4-(1-cyanoethyl)-4-methylheptanoate
PubChem CID134916331
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl 4-(1-cyanoethyl)-4-methylheptanoate
SMILESCCCC(C)(CCC(=O)OC)C(C)C#N
InChIInChI=1S/C12H21NO2/c1-5-7-12(3,10(2)9-13)8-6-11(14)15-4/h10H,5-8H2,1-4H3
InChIKeyKRVABKFBKASRBR-UHFFFAOYSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-cyanocyclohexane-1-carboxylate
CID 11182833
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Methyl 2-cyano-2-propylpentanoate
CID 12349932
Ethyl 2-cyano-2-(1-cyanocyclopentyl)acetate
CID 16226777
Ethyl 2-cyano-2-ethyl-3-methylhexanoate
CID 45489849
Methyl 1-cyanocycloheptane-1-carboxylate
CID 61561391
Dimethyl 3,3-dicyanopimelate
CID 118804715
Methyl 1-cyano-4,4-dimethylcyclohexane-1-carboxylate
CID 167720533
Dimethyl 2-(1-cyano-2-methylpropan-2-yl)butanedioate
CID 122220915
Dimethyl 2-(1,4-dicyanobutan-2-yl)butanedioate
CID 132599589
Dimethyl 2-(4-cyano-2-methylbutan-2-yl)butanedioate
CID 132599590
Methyl 2-cyano-2-hexyloctanoate
CID 11637559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-cyanoethyl)-4-methylheptanoate?
The IUPAC name of methyl 4-(1-cyanoethyl)-4-methylheptanoate (CID 134916331) is methyl 4-(1-cyanoethyl)-4-methylheptanoate.
What is the SMILES notation for methyl 4-(1-cyanoethyl)-4-methylheptanoate?
The canonical SMILES for methyl 4-(1-cyanoethyl)-4-methylheptanoate is CCCC(C)(CCC(=O)OC)C(C)C#N.
What is the InChIKey of methyl 4-(1-cyanoethyl)-4-methylheptanoate?
The InChIKey is KRVABKFBKASRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-7-12(3,10(2)9-13)8-6-11(14)15-4/h10H,5-8H2,1-4H3.
What are the key properties of methyl 4-(1-cyanoethyl)-4-methylheptanoate?
methyl 4-(1-cyanoethyl)-4-methylheptanoate has a molecular weight of 211.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-cyanoethyl)-4-methylheptanoate is sourced from PubChem (CID 134916331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).