1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C11H18N2O3 — CID 63344926

IUPAC1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CCC(C)C)no1
InChIInChI=1S/C11H18N2O3/c1-8(2)4-5-10-12-11(16-13-10)6-9(14)7-15-3/h8H,4-7H2,1-3H3
InChIKeyBQSFTYSRBMUFML-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.42
Rot. Bonds7

About 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63344926) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63344926
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CCC(C)C)no1
InChIInChI=1S/C11H18N2O3/c1-8(2)4-5-10-12-11(16-13-10)6-9(14)7-15-3/h8H,4-7H2,1-3H3
InChIKeyBQSFTYSRBMUFML-UHFFFAOYSA-N
XLogP1.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344520
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65143742
1-methoxy-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63344557
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-3-methoxypropan-2-one
CID 63346911
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 65351799
methyl 2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474749
ethyl 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475312
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 63344235
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 114015496
methyl 2-(3-butyl-1,2,4-oxadiazol-5-yl)acetate
CID 79474456
[4-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanol
CID 110906702

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63344926) is 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COCC(=O)Cc1nc(CCC(C)C)no1.
What is the InChIKey of 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is BQSFTYSRBMUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)4-5-10-12-11(16-13-10)6-9(14)7-15-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 226.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).