sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate

C11H18NNaO3 — CID 23717148

IUPACsodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate
SMILESO=C([O-])/C(CCCCCC1CCC1)=N\O.[Na+]
InChIInChI=1S/C11H19NO3.Na/c13-11(14)10(12-15)8-3-1-2-5-9-6-4-7-9;/h9,15H,1-8H2,(H,13,14);/q;+1/p-1/b12-10-;
InChIKeyJACPOQQBOHXINE-BBJSDXRSSA-M
MW235.26 g/mol
LogP-1.68
Rot. Bonds7

About sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate

sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate (PubChem CID 23717148) has the molecular formula C11H18NNaO3 and a molecular weight of 235.26 g/mol. Its IUPAC name is sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate.

Molecular Properties

Compound Namesodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate
PubChem CID23717148
Molecular FormulaC11H18NNaO3
Molecular Weight235.26 g/mol
Exact Mass235.12
IUPAC Namesodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate
SMILESO=C([O-])/C(CCCCCC1CCC1)=N\O.[Na+]
InChIInChI=1S/C11H19NO3.Na/c13-11(14)10(12-15)8-3-1-2-5-9-6-4-7-9;/h9,15H,1-8H2,(H,13,14);/q;+1/p-1/b12-10-;
InChIKeyJACPOQQBOHXINE-BBJSDXRSSA-M
XLogP-1.68
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate?
The IUPAC name of sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate (CID 23717148) is sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate.
What is the SMILES notation for sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate?
The canonical SMILES for sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate is O=C([O-])/C(CCCCCC1CCC1)=N\O.[Na+].
What is the InChIKey of sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate?
The InChIKey is JACPOQQBOHXINE-BBJSDXRSSA-M. The full InChI is InChI=1S/C11H19NO3.Na/c13-11(14)10(12-15)8-3-1-2-5-9-6-4-7-9;/h9,15H,1-8H2,(H,13,14);/q;+1/p-1/b12-10-;.
What are the key properties of sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate?
sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate has a molecular weight of 235.26 g/mol, XLogP of -1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-7-cyclobutyl-2-hydroxyiminoheptanoate is sourced from PubChem (CID 23717148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).