N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide

C20H37NO5 — CID 126550833

IUPACN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide
SMILESCCC/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO5/c1-9-10-15-21(24)20(8,13-11-16(22)25-18(2,3)4)14-12-17(23)26-19(5,6)7/h15H,9-14H2,1-8H3/b21-15-
InChIKeyFUFFLIMDDSYGAC-QNGOZBTKSA-N
MW371.52 g/mol
LogP4.37
Rot. Bonds9

About N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide

N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide (PubChem CID 126550833) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide.

Molecular Properties

Compound NameN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide
PubChem CID126550833
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC NameN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide
SMILESCCC/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO5/c1-9-10-15-21(24)20(8,13-11-16(22)25-18(2,3)4)14-12-17(23)26-19(5,6)7/h15H,9-14H2,1-8H3/b21-15-
InChIKeyFUFFLIMDDSYGAC-QNGOZBTKSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide?
The IUPAC name of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide (CID 126550833) is N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide.
What is the SMILES notation for N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide?
The canonical SMILES for N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide is CCC/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide?
The InChIKey is FUFFLIMDDSYGAC-QNGOZBTKSA-N. The full InChI is InChI=1S/C20H37NO5/c1-9-10-15-21(24)20(8,13-11-16(22)25-18(2,3)4)14-12-17(23)26-19(5,6)7/h15H,9-14H2,1-8H3/b21-15-.
What are the key properties of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide?
N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide has a molecular weight of 371.52 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide is sourced from PubChem (CID 126550833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).