5-cyano-6-ethoxy-6-oxohexanoic acid

C9H13NO4 — CID 175412793

IUPAC5-cyano-6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)C(C#N)CCCC(=O)O
InChIInChI=1S/C9H13NO4/c1-2-14-9(13)7(6-10)4-3-5-8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyDXXCNNNBQGPKPJ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.94
Rot. Bonds6

About 5-cyano-6-ethoxy-6-oxohexanoic acid

5-cyano-6-ethoxy-6-oxohexanoic acid (PubChem CID 175412793) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-cyano-6-ethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name5-cyano-6-ethoxy-6-oxohexanoic acid
PubChem CID175412793
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-cyano-6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)C(C#N)CCCC(=O)O
InChIInChI=1S/C9H13NO4/c1-2-14-9(13)7(6-10)4-3-5-8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKeyDXXCNNNBQGPKPJ-UHFFFAOYSA-N
XLogP0.94
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2,4-dicyanopentanedioate
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ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate
CID 2832945
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863
prop-2-enyl 2-cyanodecanoate
CID 14468567
butyl 2-cyano-14-hydroxytetradecanoate
CID 45139506

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-ethoxy-6-oxohexanoic acid?
The IUPAC name of 5-cyano-6-ethoxy-6-oxohexanoic acid (CID 175412793) is 5-cyano-6-ethoxy-6-oxohexanoic acid.
What is the SMILES notation for 5-cyano-6-ethoxy-6-oxohexanoic acid?
The canonical SMILES for 5-cyano-6-ethoxy-6-oxohexanoic acid is CCOC(=O)C(C#N)CCCC(=O)O.
What is the InChIKey of 5-cyano-6-ethoxy-6-oxohexanoic acid?
The InChIKey is DXXCNNNBQGPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-14-9(13)7(6-10)4-3-5-8(11)12/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 5-cyano-6-ethoxy-6-oxohexanoic acid?
5-cyano-6-ethoxy-6-oxohexanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-ethoxy-6-oxohexanoic acid is sourced from PubChem (CID 175412793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).