2-(pentan-2-ylideneamino)oxyacetic acid

C7H13NO3 — CID 77013180

IUPAC2-(pentan-2-ylideneamino)oxyacetic acid
SMILESCCCC(C)=NOCC(=O)O
InChIInChI=1S/C7H13NO3/c1-3-4-6(2)8-11-5-7(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyAZUSVHDYZBEBOA-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.26
Rot. Bonds5

About 2-(pentan-2-ylideneamino)oxyacetic acid

2-(pentan-2-ylideneamino)oxyacetic acid (PubChem CID 77013180) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(pentan-2-ylideneamino)oxyacetic acid.

Molecular Properties

Compound Name2-(pentan-2-ylideneamino)oxyacetic acid
PubChem CID77013180
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(pentan-2-ylideneamino)oxyacetic acid
SMILESCCCC(C)=NOCC(=O)O
InChIInChI=1S/C7H13NO3/c1-3-4-6(2)8-11-5-7(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyAZUSVHDYZBEBOA-UHFFFAOYSA-N
XLogP1.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(heptan-2-ylideneamino)oxyacetic acid
CID 80558488
2-(6,6,6-trifluorohexan-2-ylideneamino)oxyacetic acid
CID 104889945
2-[(E)-hexadecan-8-ylideneamino]oxyacetic acid
CID 139309073
2-(3-methylbutan-2-ylideneamino)oxyacetic acid
CID 77013154
CID 88693438
CID 88693438
2-[(Z)-(1-amino-1-hydroxypropan-2-ylidene)amino]oxyacetic acid
CID 118219538
2-[(E)-1-(1-methylcyclopropyl)ethylideneamino]oxyacetic acid
CID 167352426
acetic acid;butanoic acid
CID 87533224
acetic acid;butanoic acid
CID 158263120
N-ethoxyhexan-2-imine
CID 86028505
acetic acid;butanoic acid;propan-2-one
CID 88536932
butanoic acid;bis(propan-2-one);zirconium
CID 174504754

Frequently Asked Questions

What is the IUPAC name of 2-(pentan-2-ylideneamino)oxyacetic acid?
The IUPAC name of 2-(pentan-2-ylideneamino)oxyacetic acid (CID 77013180) is 2-(pentan-2-ylideneamino)oxyacetic acid.
What is the SMILES notation for 2-(pentan-2-ylideneamino)oxyacetic acid?
The canonical SMILES for 2-(pentan-2-ylideneamino)oxyacetic acid is CCCC(C)=NOCC(=O)O.
What is the InChIKey of 2-(pentan-2-ylideneamino)oxyacetic acid?
The InChIKey is AZUSVHDYZBEBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-4-6(2)8-11-5-7(9)10/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(pentan-2-ylideneamino)oxyacetic acid?
2-(pentan-2-ylideneamino)oxyacetic acid has a molecular weight of 159.18 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentan-2-ylideneamino)oxyacetic acid is sourced from PubChem (CID 77013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).