ethyl (3R)-3-cyanohexanoate

C9H15NO2 — CID 129391759

IUPACethyl (3R)-3-cyanohexanoate
SMILESCCC[C@@H](C#N)CC(=O)OCC
InChIInChI=1S/C9H15NO2/c1-3-5-8(7-10)6-9(11)12-4-2/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyAONBPXIOESZCIG-MRVPVSSYSA-N
MW169.22 g/mol
LogP1.88
Rot. Bonds5

About ethyl (3R)-3-cyanohexanoate

ethyl (3R)-3-cyanohexanoate (PubChem CID 129391759) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (3R)-3-cyanohexanoate.

Molecular Properties

Compound Nameethyl (3R)-3-cyanohexanoate
PubChem CID129391759
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (3R)-3-cyanohexanoate
SMILESCCC[C@@H](C#N)CC(=O)OCC
InChIInChI=1S/C9H15NO2/c1-3-5-8(7-10)6-9(11)12-4-2/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyAONBPXIOESZCIG-MRVPVSSYSA-N
XLogP1.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
CID 160566138
diethyl 4-cyanoheptanedioate
CID 14911872
ethyl (3S)-3-cyano-4-formyloxybutanoate
CID 87918630
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
2-cyanopentyl prop-2-enoate
CID 139708015
ethyl 3-cyano-4-oxopentanoate
CID 166446729
6-methyl-4-methylidene-2-propylheptanenitrile
CID 174255423
sodium;carbon dioxide;(3S)-3-cyano-5-methylhexanoic acid;bis(ethyl (3S)-3-cyano-5-methylhexanoate);chloride
CID 157198841
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate
CID 161249690
dimethyl 3-cyanopentanedioate
CID 14911868

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-cyanohexanoate?
The IUPAC name of ethyl (3R)-3-cyanohexanoate (CID 129391759) is ethyl (3R)-3-cyanohexanoate.
What is the SMILES notation for ethyl (3R)-3-cyanohexanoate?
The canonical SMILES for ethyl (3R)-3-cyanohexanoate is CCC[C@@H](C#N)CC(=O)OCC.
What is the InChIKey of ethyl (3R)-3-cyanohexanoate?
The InChIKey is AONBPXIOESZCIG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-5-8(7-10)6-9(11)12-4-2/h8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (3R)-3-cyanohexanoate?
ethyl (3R)-3-cyanohexanoate has a molecular weight of 169.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-cyanohexanoate is sourced from PubChem (CID 129391759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).