2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid

C14H23NO6 — CID 168896572

IUPAC2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOC(CCCOc1cc(C(C(=O)O)C(C)C)on1)OC
InChIInChI=1S/C14H23NO6/c1-9(2)13(14(16)17)10-8-11(15-21-10)20-7-5-6-12(18-3)19-4/h8-9,12-13H,5-7H2,1-4H3,(H,16,17)
InChIKeyAZQUIDONLXFTCM-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.28
Rot. Bonds10

About 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 168896572) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID168896572
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOC(CCCOc1cc(C(C(=O)O)C(C)C)on1)OC
InChIInChI=1S/C14H23NO6/c1-9(2)13(14(16)17)10-8-11(15-21-10)20-7-5-6-12(18-3)19-4/h8-9,12-13H,5-7H2,1-4H3,(H,16,17)
InChIKeyAZQUIDONLXFTCM-UHFFFAOYSA-N
XLogP2.28
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methoxy-1,2-oxazol-5-yl)acetic acid
CID 20294504
Methyl 2-[3-(2,2-diethoxyethoxy)-4-fluoro-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139530826
Methyl 2-[4-fluoro-3-(oxan-2-yloxy)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 139531009
2-[3-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
CID 156884972
2-Fluoro-2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoic acid
CID 170351279
Methyl 3-methyl-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-1,2-oxazol-5-yl]butanoate
CID 176044299
Ethyl 2-(3-methoxy-1,2-oxazol-5-yl)acetate
CID 13395786
2-(3-Methoxyisoxazol-5-YL)-3-methyl-butanoic acid
CID 82607420
2-(3-Butoxy-1,2-oxazol-5-yl)but-3-en-1-ol
CID 89231482
Ethyl 2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
CID 135147171
Methyl 2-(3-methoxy-1,2-oxazol-5-yl)propanoate
CID 138470266
Methyl 3-methyl-2-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2-oxazol-5-yl]butanoate
CID 139511915

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 168896572) is 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid is COC(CCCOc1cc(C(C(=O)O)C(C)C)on1)OC.
What is the InChIKey of 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is AZQUIDONLXFTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(2)13(14(16)17)10-8-11(15-21-10)20-7-5-6-12(18-3)19-4/h8-9,12-13H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,4-dimethoxybutoxy)-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 168896572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).