methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate

C11H18N2O3 — CID 112619012

IUPACmethyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCC(CCC)c1nnc(C(=O)OC)o1
InChIInChI=1S/C11H18N2O3/c1-4-6-8(7-5-2)9-12-13-10(16-9)11(14)15-3/h8H,4-7H2,1-3H3
InChIKeyBOEAKLUGXYJEDQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.54
Rot. Bonds6

About methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate

methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619012) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619012
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCC(CCC)c1nnc(C(=O)OC)o1
InChIInChI=1S/C11H18N2O3/c1-4-6-8(7-5-2)9-12-13-10(16-9)11(14)15-3/h8H,4-7H2,1-3H3
InChIKeyBOEAKLUGXYJEDQ-UHFFFAOYSA-N
XLogP2.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate (CID 112619012) is methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate is CCCC(CCC)c1nnc(C(=O)OC)o1.
What is the InChIKey of methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is BOEAKLUGXYJEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-6-8(7-5-2)9-12-13-10(16-9)11(14)15-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate?
methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-heptan-4-yl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).