methyl 2-cyano-3-propan-2-ylhexanoate

C11H19NO2 — CID 54152185

IUPACmethyl 2-cyano-3-propan-2-ylhexanoate
SMILESCCCC(C(C)C)C(C#N)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8-10H,5-6H2,1-4H3
InChIKeyOIMWUTFXAFTKIP-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-cyano-3-propan-2-ylhexanoate

methyl 2-cyano-3-propan-2-ylhexanoate (PubChem CID 54152185) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 2-cyano-3-propan-2-ylhexanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-propan-2-ylhexanoate
PubChem CID54152185
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 2-cyano-3-propan-2-ylhexanoate
SMILESCCCC(C(C)C)C(C#N)C(=O)OC
InChIInChI=1S/C11H19NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8-10H,5-6H2,1-4H3
InChIKeyOIMWUTFXAFTKIP-UHFFFAOYSA-N
XLogP2.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2,4-dicyano-3-propylpentanediamide
CID 92532958
3-oxo-2-propan-2-yl-4-propylheptanenitrile
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methyl 2-[(2-cyano-3-methylbutanoyl)amino]-3-hydroxypropanoate
CID 107856870
methyl 2-hydroxypentanoate
CID 543619
methyl 2-aminopentanoate
CID 533890
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 2-cyanopentaneperoxoate
CID 21263469
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369
methyl 2,6,10-trimethyltridecanoate
CID 560276
methyl 2,2-dicyanoacetate
CID 10931428
methyl (2R)-2-methoxypentanoate
CID 30403288
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-propan-2-ylhexanoate?
The IUPAC name of methyl 2-cyano-3-propan-2-ylhexanoate (CID 54152185) is methyl 2-cyano-3-propan-2-ylhexanoate.
What is the SMILES notation for methyl 2-cyano-3-propan-2-ylhexanoate?
The canonical SMILES for methyl 2-cyano-3-propan-2-ylhexanoate is CCCC(C(C)C)C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-3-propan-2-ylhexanoate?
The InChIKey is OIMWUTFXAFTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8-10H,5-6H2,1-4H3.
What are the key properties of methyl 2-cyano-3-propan-2-ylhexanoate?
methyl 2-cyano-3-propan-2-ylhexanoate has a molecular weight of 197.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-propan-2-ylhexanoate is sourced from PubChem (CID 54152185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).