2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid

C10H19NO6 — CID 123356072

IUPAC2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid
SMILESCC(C=NOCC(=O)O)C(O)C(C)C(O)CO
InChIInChI=1S/C10H19NO6/c1-6(3-11-17-5-9(14)15)10(16)7(2)8(13)4-12/h3,6-8,10,12-13,16H,4-5H2,1-2H3,(H,14,15)
InChIKeyYCQGMZURCRRUQG-UHFFFAOYSA-N
MW249.26 g/mol
LogP-0.94
Rot. Bonds8

About 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid

2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid (PubChem CID 123356072) has the molecular formula C10H19NO6 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid
PubChem CID123356072
Molecular FormulaC10H19NO6
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid
SMILESCC(C=NOCC(=O)O)C(O)C(C)C(O)CO
InChIInChI=1S/C10H19NO6/c1-6(3-11-17-5-9(14)15)10(16)7(2)8(13)4-12/h3,6-8,10,12-13,16H,4-5H2,1-2H3,(H,14,15)
InChIKeyYCQGMZURCRRUQG-UHFFFAOYSA-N
XLogP-0.94
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-[(Z)-(3,4,5,6-tetrahydroxy-2-methylhexylidene)amino]oxyheptane-2,5-dione
CID 172937779
2-[(E)-(2-tert-butyl-4-methylpentylidene)amino]oxyacetic acid
CID 143400941
4-methylhexane-1,2,3,5,6-pentol
CID 157441175
2-(1-hydroxypropan-2-yloxy)acetic acid
CID 23129856
2-(3-methylbutan-2-ylideneamino)oxyacetic acid
CID 77013154
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
2-[(Z)-(1-amino-1-hydroxypropan-2-ylidene)amino]oxyacetic acid
CID 118219538
2-[(E)-[(2E)-2-hydroxyiminoethylidene]amino]oxyacetic acid
CID 135966152
2-[(2-amino-2-oxoethylidene)amino]oxyacetic acid
CID 56609597
2-(naphthalen-1-ylmethylideneamino)oxyacetic acid
CID 78953890
2-[(E)-(6-methoxy-2-pyridinyl)methylideneamino]oxyacetic acid
CID 103348517
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid (CID 123356072) is 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid is CC(C=NOCC(=O)O)C(O)C(C)C(O)CO.
What is the InChIKey of 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid?
The InChIKey is YCQGMZURCRRUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6/c1-6(3-11-17-5-9(14)15)10(16)7(2)8(13)4-12/h3,6-8,10,12-13,16H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid?
2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid has a molecular weight of 249.26 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,6-trihydroxy-2,4-dimethylhexylidene)amino]oxyacetic acid is sourced from PubChem (CID 123356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).