5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde

C13H15NO8 — CID 88777267

IUPAC5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde
SMILESCC(CC(=O)C1C(=O)C(C=O)C(=O)C(C=O)C1=O)CN(O)O
InChIInChI=1S/C13H15NO8/c1-6(3-14(21)22)2-9(17)10-12(19)7(4-15)11(18)8(5-16)13(10)20/h4-8,10,21-22H,2-3H2,1H3
InChIKeyTVSOKNGFDYKFSY-UHFFFAOYSA-N
MW313.26 g/mol
LogP-1.37
Rot. Bonds7

About 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde

5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde (PubChem CID 88777267) has the molecular formula C13H15NO8 and a molecular weight of 313.26 g/mol. Its IUPAC name is 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde
PubChem CID88777267
Molecular FormulaC13H15NO8
Molecular Weight313.26 g/mol
Exact Mass313.08
IUPAC Name5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde
SMILESCC(CC(=O)C1C(=O)C(C=O)C(=O)C(C=O)C1=O)CN(O)O
InChIInChI=1S/C13H15NO8/c1-6(3-14(21)22)2-9(17)10-12(19)7(4-15)11(18)8(5-16)13(10)20/h4-8,10,21-22H,2-3H2,1H3
InChIKeyTVSOKNGFDYKFSY-UHFFFAOYSA-N
XLogP-1.37
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde?
The IUPAC name of 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde (CID 88777267) is 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde?
The canonical SMILES for 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde is CC(CC(=O)C1C(=O)C(C=O)C(=O)C(C=O)C1=O)CN(O)O.
What is the InChIKey of 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde?
The InChIKey is TVSOKNGFDYKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO8/c1-6(3-14(21)22)2-9(17)10-12(19)7(4-15)11(18)8(5-16)13(10)20/h4-8,10,21-22H,2-3H2,1H3.
What are the key properties of 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde?
5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde has a molecular weight of 313.26 g/mol, XLogP of -1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dihydroxyamino)-3-methylbutanoyl]-2,4,6-trioxocyclohexane-1,3-dicarbaldehyde is sourced from PubChem (CID 88777267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).