2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C16H23NO5 — CID 54163881

IUPAC2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESCCCCC(O)C#CC1CC2C(=NOCC(=O)O)CC2C1O
InChIInChI=1S/C16H23NO5/c1-2-3-4-11(18)6-5-10-7-12-13(16(10)21)8-14(12)17-22-9-15(19)20/h10-13,16,18,21H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyOQHQUDGACBZDAX-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.01
Rot. Bonds6

About 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 54163881) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID54163881
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESCCCCC(O)C#CC1CC2C(=NOCC(=O)O)CC2C1O
InChIInChI=1S/C16H23NO5/c1-2-3-4-11(18)6-5-10-7-12-13(16(10)21)8-14(12)17-22-9-15(19)20/h10-13,16,18,21H,2-4,7-9H2,1H3,(H,19,20)
InChIKeyOQHQUDGACBZDAX-UHFFFAOYSA-N
XLogP1.01
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid with MolForge

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Related Compounds

2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390
2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88701860
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54429680
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687486
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54041044
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54518678
2-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54445393

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 54163881) is 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is CCCCC(O)C#CC1CC2C(=NOCC(=O)O)CC2C1O.
What is the InChIKey of 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is OQHQUDGACBZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-2-3-4-11(18)6-5-10-7-12-13(16(10)21)8-14(12)17-22-9-15(19)20/h10-13,16,18,21H,2-4,7-9H2,1H3,(H,19,20).
What are the key properties of 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 309.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 54163881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).