4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid

C21H33NO5 — CID 54041044

IUPAC4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
SMILESCCC(CC)CCC(O)C#CC1C(O)CC2C(=NOCCCC(=O)O)CC21
InChIInChI=1S/C21H33NO5/c1-3-14(4-2)7-8-15(23)9-10-16-17-12-19(18(17)13-20(16)24)22-27-11-5-6-21(25)26/h14-18,20,23-24H,3-8,11-13H2,1-2H3,(H,25,26)
InChIKeyLMJAPPUZPDNDBY-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.82
Rot. Bonds10

About 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid

4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid (PubChem CID 54041044) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
PubChem CID54041044
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
SMILESCCC(CC)CCC(O)C#CC1C(O)CC2C(=NOCCCC(=O)O)CC21
InChIInChI=1S/C21H33NO5/c1-3-14(4-2)7-8-15(23)9-10-16-17-12-19(18(17)13-20(16)24)22-27-11-5-6-21(25)26/h14-18,20,23-24H,3-8,11-13H2,1-2H3,(H,25,26)
InChIKeyLMJAPPUZPDNDBY-UHFFFAOYSA-N
XLogP2.82
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid with MolForge

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Related Compounds

3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54187569
2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54163881
2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390
3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54535403
2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
3-[[3-(6-ethyl-3-hydroxyoct-1-ynyl)-2-hydroxy-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54019867
4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54464592
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid (CID 54041044) is 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid is CCC(CC)CCC(O)C#CC1C(O)CC2C(=NOCCCC(=O)O)CC21.
What is the InChIKey of 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
The InChIKey is LMJAPPUZPDNDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-3-14(4-2)7-8-15(23)9-10-16-17-12-19(18(17)13-20(16)24)22-27-11-5-6-21(25)26/h14-18,20,23-24H,3-8,11-13H2,1-2H3,(H,25,26).
What are the key properties of 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid?
4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid has a molecular weight of 379.50 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid is sourced from PubChem (CID 54041044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).