N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide

C10H17NO5 — CID 130235850

IUPACN-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H17NO5/c1-3-11(16)10(2,6-4-8(12)13)7-5-9(14)15/h3H,4-7H2,1-2H3,(H,12,13)(H,14,15)/b11-3-
InChIKeyKYSUAKFWNFJZMB-JYOAFUTRSA-N
MW231.25 g/mol
LogP1.08
Rot. Bonds7

About N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide

N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide (PubChem CID 130235850) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide.

Molecular Properties

Compound NameN-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide
PubChem CID130235850
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC NameN-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H17NO5/c1-3-11(16)10(2,6-4-8(12)13)7-5-9(14)15/h3H,4-7H2,1-2H3,(H,12,13)(H,14,15)/b11-3-
InChIKeyKYSUAKFWNFJZMB-JYOAFUTRSA-N
XLogP1.08
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide?
The IUPAC name of N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide (CID 130235850) is N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide.
What is the SMILES notation for N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide?
The canonical SMILES for N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide is C/C=[N+](\[O-])C(C)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide?
The InChIKey is KYSUAKFWNFJZMB-JYOAFUTRSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-11(16)10(2,6-4-8(12)13)7-5-9(14)15/h3H,4-7H2,1-2H3,(H,12,13)(H,14,15)/b11-3-.
What are the key properties of N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide?
N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide has a molecular weight of 231.25 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dicarboxy-3-methylpentan-3-yl)ethanimine oxide is sourced from PubChem (CID 130235850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).