2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C14H22N2O3 — CID 116732745

IUPAC2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCOC(C)(C)c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H22N2O3/c1-4-18-14(2,3)13-15-12(19-16-13)10-8-6-5-7-9-11(10)17/h10H,4-9H2,1-3H3
InChIKeyDJRAHAJRTPZAPF-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 116732745) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID116732745
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESCCOC(C)(C)c1noc(C2CCCCCC2=O)n1
InChIInChI=1S/C14H22N2O3/c1-4-18-14(2,3)13-15-12(19-16-13)10-8-6-5-7-9-11(10)17/h10H,4-9H2,1-3H3
InChIKeyDJRAHAJRTPZAPF-UHFFFAOYSA-N
XLogP2.96
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 116732734
2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116780274
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 116733636
2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116808740
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 116732527
3-(2-ethoxypropan-2-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102781178
2-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63344281
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 65141405
2-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 114282134
3-(2-ethoxypropan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116704462
2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 104611970
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 103346896

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 116732745) is 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is CCOC(C)(C)c1noc(C2CCCCCC2=O)n1.
What is the InChIKey of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is DJRAHAJRTPZAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-18-14(2,3)13-15-12(19-16-13)10-8-6-5-7-9-11(10)17/h10H,4-9H2,1-3H3.
What are the key properties of 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 116732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).