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

C18H33NO5 — CID 126550830

IUPACN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-9-19(22)18(8,12-10-14(20)23-16(2,3)4)13-11-15(21)24-17(5,6)7/h9H,10-13H2,1-8H3/b19-9-
InChIKeyFWMBBANBTVFCHD-OCKHKDLRSA-N
MW343.46 g/mol
LogP3.59
Rot. Bonds7

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

N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide (PubChem CID 126550830) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide.

Molecular Properties

Compound NameN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide
PubChem CID126550830
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC NameN-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO5/c1-9-19(22)18(8,12-10-14(20)23-16(2,3)4)13-11-15(21)24-17(5,6)7/h9H,10-13H2,1-8H3/b19-9-
InChIKeyFWMBBANBTVFCHD-OCKHKDLRSA-N
XLogP3.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.59
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'}

Analyze N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide
CID 126550832
N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]butan-1-imine oxide
CID 126550833
Tert-butyl 3-(2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-yl)propanoate
CID 126550837
(Z)-(6-butoxy-1-carboxy-3-methyl-6-oxohexan-3-yl)-hydroxy-(2-methylpropylidene)azanium
CID 126562641
N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide
CID 130235850
N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide
CID 177431968
N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]butan-1-imine oxide
CID 177520442

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]ethanimine oxide?
The IUPAC name of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide (CID 126550830) is N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide.
What is the SMILES notation for N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide?
The canonical SMILES for N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide is C/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]ethanimine oxide?
The InChIKey is FWMBBANBTVFCHD-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H33NO5/c1-9-19(22)18(8,12-10-14(20)23-16(2,3)4)13-11-15(21)24-17(5,6)7/h9H,10-13H2,1-8H3/b19-9-.
What are the key properties of N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide?
N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]ethanimine oxide has a molecular weight of 343.46 g/mol, XLogP of 3.59, 7 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]ethanimine oxide is sourced from PubChem (CID 126550830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).