N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide

C19H35NO5 — CID 177431968

IUPACN-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide
SMILESC/C=[N+](/[O-])C(C)(CCCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO5/c1-9-20(23)19(8,14-12-16(22)25-18(5,6)7)13-10-11-15(21)24-17(2,3)4/h9H,10-14H2,1-8H3/b20-9+
InChIKeyBLNWSJYHXHEKSI-AWQFTUOYSA-N
MW357.49 g/mol
LogP3.98
Rot. Bonds8

About N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide

N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide (PubChem CID 177431968) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide.

Molecular Properties

Compound NameN-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide
PubChem CID177431968
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC NameN-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide
SMILESC/C=[N+](/[O-])C(C)(CCCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO5/c1-9-20(23)19(8,14-12-16(22)25-18(5,6)7)13-10-11-15(21)24-17(2,3)4/h9H,10-14H2,1-8H3/b20-9+
InChIKeyBLNWSJYHXHEKSI-AWQFTUOYSA-N
XLogP3.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.98
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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Related Compounds

CID 101371518
CID 101371518
CID 126550830
CID 126550830
CID 126550832
CID 126550832
CID 126550833
CID 126550833
CID 177520442
CID 177520442

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide?
The IUPAC name of N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide (CID 177431968) is N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide.
What is the SMILES notation for N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide?
The canonical SMILES for N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide is C/C=[N+](/[O-])C(C)(CCCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide?
The InChIKey is BLNWSJYHXHEKSI-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H35NO5/c1-9-20(23)19(8,14-12-16(22)25-18(5,6)7)13-10-11-15(21)24-17(2,3)4/h9H,10-14H2,1-8H3/b20-9+.
What are the key properties of N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide?
N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide has a molecular weight of 357.49 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1,8-bis[(2-methylpropan-2-yl)oxy]-1,8-dioxooctan-4-yl]ethanimine oxide is sourced from PubChem (CID 177431968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).