sodium 7-cyclobutyl-2-hydroxyiminoheptanoate

C11H18NNaO3 — CID 158856459

IUPACsodium 7-cyclobutyl-2-hydroxyiminoheptanoate
SMILESO=C([O-])C(CCCCCC1CCC1)=NO.[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
InChIKeyJACPOQQBOHXINE-UHFFFAOYSA-M
MW235.26 g/mol
LogP-1.68
Rot. Bonds7

About sodium 7-cyclobutyl-2-hydroxyiminoheptanoate

sodium 7-cyclobutyl-2-hydroxyiminoheptanoate (PubChem CID 158856459) has the molecular formula C11H18NNaO3 and a molecular weight of 235.26 g/mol. Its IUPAC name is sodium 7-cyclobutyl-2-hydroxyiminoheptanoate.

Molecular Properties

Compound Namesodium 7-cyclobutyl-2-hydroxyiminoheptanoate
PubChem CID158856459
Molecular FormulaC11H18NNaO3
Molecular Weight235.26 g/mol
Exact Mass235.12
IUPAC Namesodium 7-cyclobutyl-2-hydroxyiminoheptanoate
SMILESO=C([O-])C(CCCCCC1CCC1)=NO.[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
InChIKeyJACPOQQBOHXINE-UHFFFAOYSA-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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Related Compounds

sodium 5-cyclohexylpentanoate
CID 101013497
8-cyclobutyloctanoic acid
CID 72551210
5-cyclobutylpentylcyclobutane
CID 173228999
methyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370113
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
18-cyclohexyloctadecanamide
CID 70490920
13-cyclopentyltridecanoyl chloride
CID 58163625
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
ethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370085
sodium 3-cyclopentylpropanoate
CID 162201470

Frequently Asked Questions

What is the IUPAC name of sodium 7-cyclobutyl-2-hydroxyiminoheptanoate?
The IUPAC name of sodium 7-cyclobutyl-2-hydroxyiminoheptanoate (CID 158856459) is sodium 7-cyclobutyl-2-hydroxyiminoheptanoate.
What is the SMILES notation for sodium 7-cyclobutyl-2-hydroxyiminoheptanoate?
The canonical SMILES for sodium 7-cyclobutyl-2-hydroxyiminoheptanoate is O=C([O-])C(CCCCCC1CCC1)=NO.[Na+].
What is the InChIKey of sodium 7-cyclobutyl-2-hydroxyiminoheptanoate?
The InChIKey is JACPOQQBOHXINE-UHFFFAOYSA-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.
What are the key properties of sodium 7-cyclobutyl-2-hydroxyiminoheptanoate?
sodium 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 7-cyclobutyl-2-hydroxyiminoheptanoate is sourced from PubChem (CID 158856459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).