1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one

C11H18N2O2 — CID 79412961

IUPAC1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
SMILESCCCCc1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-4-5-6-10-12-11(15-13-10)7-9(14)8(2)3/h8H,4-7H2,1-3H3
InChIKeyHZZGQSFLMBORRM-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.18
Rot. Bonds6

About 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one

1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one (PubChem CID 79412961) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
PubChem CID79412961
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
SMILESCCCCc1noc(CC(=O)C(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-4-5-6-10-12-11(15-13-10)7-9(14)8(2)3/h8H,4-7H2,1-3H3
InChIKeyHZZGQSFLMBORRM-UHFFFAOYSA-N
XLogP2.18
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-butyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474456
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
(3-butyl-1,2,4-oxadiazol-5-yl)methanol
CID 43558836
2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoic acid
CID 156545682
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
2-(3-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 79002327
(2R)-2-amino-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 61142370
3-methyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344735
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylamino]acetamide
CID 107436449
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one (CID 79412961) is 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one is CCCCc1noc(CC(=O)C(C)C)n1.
What is the InChIKey of 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one?
The InChIKey is HZZGQSFLMBORRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-6-10-12-11(15-13-10)7-9(14)8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one?
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one has a molecular weight of 210.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one is sourced from PubChem (CID 79412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).