4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid

C20H31N3O3 — CID 118422865

IUPAC4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid
SMILESCC(=O)CC(CCC(=O)O)c1nnn(CCC2CCCCC2)c1C1CC1
InChIInChI=1S/C20H31N3O3/c1-14(24)13-17(9-10-18(25)26)19-20(16-7-8-16)23(22-21-19)12-11-15-5-3-2-4-6-15/h15-17H,2-13H2,1H3,(H,25,26)
InChIKeyPEMDRZKOAIXMPQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.05
Rot. Bonds10

About 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid

4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid (PubChem CID 118422865) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid
PubChem CID118422865
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid
SMILESCC(=O)CC(CCC(=O)O)c1nnn(CCC2CCCCC2)c1C1CC1
InChIInChI=1S/C20H31N3O3/c1-14(24)13-17(9-10-18(25)26)19-20(16-7-8-16)23(22-21-19)12-11-15-5-3-2-4-6-15/h15-17H,2-13H2,1H3,(H,25,26)
InChIKeyPEMDRZKOAIXMPQ-UHFFFAOYSA-N
XLogP4.05
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid?
The IUPAC name of 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid (CID 118422865) is 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid.
What is the SMILES notation for 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid?
The canonical SMILES for 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid is CC(=O)CC(CCC(=O)O)c1nnn(CCC2CCCCC2)c1C1CC1.
What is the InChIKey of 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid?
The InChIKey is PEMDRZKOAIXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(24)13-17(9-10-18(25)26)19-20(16-7-8-16)23(22-21-19)12-11-15-5-3-2-4-6-15/h15-17H,2-13H2,1H3,(H,25,26).
What are the key properties of 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid?
4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid has a molecular weight of 361.49 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclohexylethyl)-5-cyclopropyltriazol-4-yl]-6-oxoheptanoic acid is sourced from PubChem (CID 118422865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).