N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide

C14H27NO3 — CID 126550841

IUPACN-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide
SMILESCCC/C=[N+](\[O-])C(CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-8-11-15(17)12(7-2)9-10-13(16)18-14(3,4)5/h11-12H,6-10H2,1-5H3/b15-11-
InChIKeyAHWUCLHFLAQBHK-PTNGSMBKSA-N
MW257.37 g/mol
LogP3.27
Rot. Bonds7

About N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide

N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide (PubChem CID 126550841) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide.

Molecular Properties

Compound NameN-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide
PubChem CID126550841
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC NameN-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide
SMILESCCC/C=[N+](\[O-])C(CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-6-8-11-15(17)12(7-2)9-10-13(16)18-14(3,4)5/h11-12H,6-10H2,1-5H3/b15-11-
InChIKeyAHWUCLHFLAQBHK-PTNGSMBKSA-N
XLogP3.27
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

Tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
CID 126550837
Tert-butyl 6-methyliminohexanoate
CID 155178229

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide?
The IUPAC name of N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide (CID 126550841) is N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide.
What is the SMILES notation for N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide?
The canonical SMILES for N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide is CCC/C=[N+](\[O-])C(CC)CCC(=O)OC(C)(C)C.
What is the InChIKey of N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide?
The InChIKey is AHWUCLHFLAQBHK-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H27NO3/c1-6-8-11-15(17)12(7-2)9-10-13(16)18-14(3,4)5/h11-12H,6-10H2,1-5H3/b15-11-.
What are the key properties of N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide?
N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide has a molecular weight of 257.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexan-3-yl]butan-1-imine oxide is sourced from PubChem (CID 126550841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).