2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid

C13H23NO5 — CID 123594642

IUPAC2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid
SMILESC=C(NOC(OCCCCCC)C(=O)O)C(=O)CC
InChIInChI=1S/C13H23NO5/c1-4-6-7-8-9-18-13(12(16)17)19-14-10(3)11(15)5-2/h13-14H,3-9H2,1-2H3,(H,16,17)
InChIKeyRAJOXMCBGYRBLR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.01
Rot. Bonds12

About 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid

2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid (PubChem CID 123594642) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid.

Molecular Properties

Compound Name2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid
PubChem CID123594642
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid
SMILESC=C(NOC(OCCCCCC)C(=O)O)C(=O)CC
InChIInChI=1S/C13H23NO5/c1-4-6-7-8-9-18-13(12(16)17)19-14-10(3)11(15)5-2/h13-14H,3-9H2,1-2H3,(H,16,17)
InChIKeyRAJOXMCBGYRBLR-UHFFFAOYSA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-decoxydecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid?
The IUPAC name of 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid (CID 123594642) is 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid.
What is the SMILES notation for 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid?
The canonical SMILES for 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid is C=C(NOC(OCCCCCC)C(=O)O)C(=O)CC.
What is the InChIKey of 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid?
The InChIKey is RAJOXMCBGYRBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-4-6-7-8-9-18-13(12(16)17)19-14-10(3)11(15)5-2/h13-14H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid?
2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid has a molecular weight of 273.33 g/mol, XLogP of 2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-2-(3-oxopent-1-en-2-ylamino)oxyacetic acid is sourced from PubChem (CID 123594642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).