3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid

C9H17NO3 — CID 14641199

IUPAC3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid
SMILESCC/C(=N\OCCC(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-8(7(2)3)10-13-6-5-9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+
InChIKeyPDKOWLSGLLAQOO-CSKARUKUSA-N
MW187.24 g/mol
LogP1.90
Rot. Bonds6

About 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid

3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid (PubChem CID 14641199) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid
PubChem CID14641199
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid
SMILESCC/C(=N\OCCC(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-8(7(2)3)10-13-6-5-9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+
InChIKeyPDKOWLSGLLAQOO-CSKARUKUSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid (CID 14641199) is 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid is CC/C(=N\OCCC(=O)O)C(C)C.
What is the InChIKey of 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid?
The InChIKey is PDKOWLSGLLAQOO-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-8(7(2)3)10-13-6-5-9(11)12/h7H,4-6H2,1-3H3,(H,11,12)/b10-8+.
What are the key properties of 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid?
3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylpentan-3-ylideneamino]oxypropanoic acid is sourced from PubChem (CID 14641199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).