(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid

C13H17NO6 — CID 6973616

IUPAC(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)C1
InChIInChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b14-6+/t8-/m1/s1
InChIKeyDIUWVWUQHHYUCP-RWNYKPJXSA-N
MW283.28 g/mol
LogP0.56
Rot. Bonds5

About (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid

(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid (PubChem CID 6973616) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
PubChem CID6973616
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)C1
InChIInChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b14-6+/t8-/m1/s1
InChIKeyDIUWVWUQHHYUCP-RWNYKPJXSA-N
XLogP0.56
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid?
The IUPAC name of (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid (CID 6973616) is (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid is CC1(C)CC(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)C(=O)C1.
What is the InChIKey of (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid?
The InChIKey is DIUWVWUQHHYUCP-RWNYKPJXSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b14-6+/t8-/m1/s1.
What are the key properties of (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid?
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid has a molecular weight of 283.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid is sourced from PubChem (CID 6973616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).