azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid

C18H34N2O7S — CID 173423435

IUPACazane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid
SMILESC1CCC(C2CCCCC2)CC1.CO/N=C(\C(=O)O)C(=O)COS(C)(=O)=O.N
InChIInChI=1S/C12H22.C6H9NO7S.H3N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-13-7-5(6(9)10)4(8)3-14-15(2,11)12;/h11-12H,1-10H2;3H2,1-2H3,(H,9,10);1H3/b;7-5-;
InChIKeyMVRFIVKWSMLMIE-IQGCDTTGSA-N
MW422.54 g/mol
LogP2.93
Rot. Bonds7

About azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid

azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid (PubChem CID 173423435) has the molecular formula C18H34N2O7S and a molecular weight of 422.54 g/mol. Its IUPAC name is azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid.

Molecular Properties

Compound Nameazane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid
PubChem CID173423435
Molecular FormulaC18H34N2O7S
Molecular Weight422.54 g/mol
Exact Mass422.21
IUPAC Nameazane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid
SMILESC1CCC(C2CCCCC2)CC1.CO/N=C(\C(=O)O)C(=O)COS(C)(=O)=O.N
InChIInChI=1S/C12H22.C6H9NO7S.H3N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-13-7-5(6(9)10)4(8)3-14-15(2,11)12;/h11-12H,1-10H2;3H2,1-2H3,(H,9,10);1H3/b;7-5-;
InChIKeyMVRFIVKWSMLMIE-IQGCDTTGSA-N
XLogP2.93
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid?
The IUPAC name of azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid (CID 173423435) is azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid.
What is the SMILES notation for azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid?
The canonical SMILES for azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid is C1CCC(C2CCCCC2)CC1.CO/N=C(\C(=O)O)C(=O)COS(C)(=O)=O.N.
What is the InChIKey of azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid?
The InChIKey is MVRFIVKWSMLMIE-IQGCDTTGSA-N. The full InChI is InChI=1S/C12H22.C6H9NO7S.H3N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-13-7-5(6(9)10)4(8)3-14-15(2,11)12;/h11-12H,1-10H2;3H2,1-2H3,(H,9,10);1H3/b;7-5-;.
What are the key properties of azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid?
azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid has a molecular weight of 422.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;cyclohexylcyclohexane;(2Z)-2-methoxyimino-4-methylsulfonyloxy-3-oxobutanoic acid is sourced from PubChem (CID 173423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).