methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate

C14H25NO2 — CID 129138281

IUPACmethyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C)(C(C)C)C(C)(C)C(C)(C)C#N
InChIInChI=1S/C14H25NO2/c1-10(2)14(7,11(16)17-8)13(5,6)12(3,4)9-15/h10H,1-8H3
InChIKeyAKDVQRCMYQRTPC-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate

methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate (PubChem CID 129138281) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate
PubChem CID129138281
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate
SMILESCOC(=O)C(C)(C(C)C)C(C)(C)C(C)(C)C#N
InChIInChI=1S/C14H25NO2/c1-10(2)14(7,11(16)17-8)13(5,6)12(3,4)9-15/h10H,1-8H3
InChIKeyAKDVQRCMYQRTPC-UHFFFAOYSA-N
XLogP3.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
CID 86097349
methyl 2,3-dimethyl-2-(propan-2-ylamino)butanoate
CID 62488791
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
4-O-(2-cyanopropan-2-yl) 1-O-methyl 2-methylbutanedioate
CID 88550662
methyl 2-cyano-2-methyldecanoate
CID 18931635
1-O-ethyl 4-O-methyl 2-cyano-2,3-di(propan-2-yl)butanedioate
CID 87138634
2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 174653317

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate?
The IUPAC name of methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate (CID 129138281) is methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate is COC(=O)C(C)(C(C)C)C(C)(C)C(C)(C)C#N.
What is the InChIKey of methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate?
The InChIKey is AKDVQRCMYQRTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)14(7,11(16)17-8)13(5,6)12(3,4)9-15/h10H,1-8H3.
What are the key properties of methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate?
methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate has a molecular weight of 239.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 129138281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).