methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate

C16H27NO6 — CID 155584345

IUPACmethyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OCCCCC(OC)OC)no1)C(C)C
InChIInChI=1S/C16H27NO6/c1-11(2)15(16(18)21-5)12-10-13(17-23-12)22-9-7-6-8-14(19-3)20-4/h10-11,14-15H,6-9H2,1-5H3
InChIKeyQARLKNOCCITCNH-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.76
Rot. Bonds11

About methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 155584345) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID155584345
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Namemethyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(OCCCCC(OC)OC)no1)C(C)C
InChIInChI=1S/C16H27NO6/c1-11(2)15(16(18)21-5)12-10-13(17-23-12)22-9-7-6-8-14(19-3)20-4/h10-11,14-15H,6-9H2,1-5H3
InChIKeyQARLKNOCCITCNH-UHFFFAOYSA-N
XLogP2.76
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate (CID 155584345) is methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(OCCCCC(OC)OC)no1)C(C)C.
What is the InChIKey of methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is QARLKNOCCITCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-11(2)15(16(18)21-5)12-10-13(17-23-12)22-9-7-6-8-14(19-3)20-4/h10-11,14-15H,6-9H2,1-5H3.
What are the key properties of methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 329.39 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5,5-dimethoxypentoxy)-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 155584345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).