2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid

C13H22N2O3 — CID 155088137

IUPAC2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid
SMILESCC(CC(C)(C)N1CCOCC1)C(C#N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-10(11(9-14)12(16)17)8-13(2,3)15-4-6-18-7-5-15/h10-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyOIDQYSAEFWBYKJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.35
Rot. Bonds5

About 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid

2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid (PubChem CID 155088137) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid.

Molecular Properties

Compound Name2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid
PubChem CID155088137
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid
SMILESCC(CC(C)(C)N1CCOCC1)C(C#N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-10(11(9-14)12(16)17)8-13(2,3)15-4-6-18-7-5-15/h10-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyOIDQYSAEFWBYKJ-UHFFFAOYSA-N
XLogP1.35
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid?
The IUPAC name of 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid (CID 155088137) is 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid.
What is the SMILES notation for 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid?
The canonical SMILES for 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid is CC(CC(C)(C)N1CCOCC1)C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid?
The InChIKey is OIDQYSAEFWBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(11(9-14)12(16)17)8-13(2,3)15-4-6-18-7-5-15/h10-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid?
2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoic acid is sourced from PubChem (CID 155088137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).