1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one

C17H28N2O2 — CID 58124233

IUPAC1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one
SMILESCC(C)C(C(=O)CCCc1nnc(C2CC2)o1)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-11(2)15(17(3,4)5)13(20)7-6-8-14-18-19-16(21-14)12-9-10-12/h11-12,15H,6-10H2,1-5H3
InChIKeyJRZMDXDCUWXQSL-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.16
Rot. Bonds7

About 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one

1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one (PubChem CID 58124233) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one
PubChem CID58124233
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one
SMILESCC(C)C(C(=O)CCCc1nnc(C2CC2)o1)C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-11(2)15(17(3,4)5)13(20)7-6-8-14-18-19-16(21-14)12-9-10-12/h11-12,15H,6-10H2,1-5H3
InChIKeyJRZMDXDCUWXQSL-UHFFFAOYSA-N
XLogP4.16
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one (CID 58124233) is 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one is CC(C)C(C(=O)CCCc1nnc(C2CC2)o1)C(C)(C)C.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one?
The InChIKey is JRZMDXDCUWXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-11(2)15(17(3,4)5)13(20)7-6-8-14-18-19-16(21-14)12-9-10-12/h11-12,15H,6-10H2,1-5H3.
What are the key properties of 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one?
1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one has a molecular weight of 292.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-6,6-dimethyl-5-propan-2-ylheptan-4-one is sourced from PubChem (CID 58124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).