methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

C14H25NO6 — CID 123498860

IUPACmethyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(O)C(C)CO
InChIInChI=1S/C14H25NO6/c1-8(7-16)11(17)9(2)10(12(18)20-6)15-13(19)21-14(3,4)5/h8-9,11,16-17H,7H2,1-6H3
InChIKeyMPCACIGXZXTLEN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.16
Rot. Bonds5

About methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate

methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (PubChem CID 123498860) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.

Molecular Properties

Compound Namemethyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
PubChem CID123498860
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Namemethyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(O)C(C)CO
InChIInChI=1S/C14H25NO6/c1-8(7-16)11(17)9(2)10(12(18)20-6)15-13(19)21-14(3,4)5/h8-9,11,16-17H,7H2,1-6H3
InChIKeyMPCACIGXZXTLEN-UHFFFAOYSA-N
XLogP1.16
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
Methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
CID 123928800

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The IUPAC name of methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate (CID 123498860) is methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate.
What is the SMILES notation for methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The canonical SMILES for methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is COC(=O)C(=NC(=O)OC(C)(C)C)C(C)C(O)C(C)CO.
What is the InChIKey of methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
The InChIKey is MPCACIGXZXTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6/c1-8(7-16)11(17)9(2)10(12(18)20-6)15-13(19)21-14(3,4)5/h8-9,11,16-17H,7H2,1-6H3.
What are the key properties of methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate?
methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate has a molecular weight of 303.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dihydroxy-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate is sourced from PubChem (CID 123498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).