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

C22H35NO5 — CID 54205006

IUPAC3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCCCCCCCCCC(O)C#CC1C(O)CC2C(=NOCCC(=O)O)CC21
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-16(24)10-11-17-18-14-20(19(18)15-21(17)25)23-28-13-12-22(26)27/h16-19,21,24-25H,2-9,12-15H2,1H3,(H,26,27)
InChIKeyPRXCXJMAZHGTMI-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.36
Rot. Bonds12

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

3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (PubChem CID 54205006) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
PubChem CID54205006
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
SMILESCCCCCCCCCC(O)C#CC1C(O)CC2C(=NOCCC(=O)O)CC21
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-16(24)10-11-17-18-14-20(19(18)15-21(17)25)23-28-13-12-22(26)27/h16-19,21,24-25H,2-9,12-15H2,1H3,(H,26,27)
InChIKeyPRXCXJMAZHGTMI-UHFFFAOYSA-N
XLogP3.36
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.36
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'}

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Related Compounds

4-[[2-(6-ethyl-3-hydroxyoct-1-ynyl)-3-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54041044
2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
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
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
(5E)-5-[(3aR,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxynon-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 15942844
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
4-[[3-hydroxy-2-(3-hydroxyhex-1-ynyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxybutanoic acid
CID 54187569

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid (CID 54205006) is 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is CCCCCCCCCC(O)C#CC1C(O)CC2C(=NOCCC(=O)O)CC21.
What is the InChIKey of 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
The InChIKey is PRXCXJMAZHGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-16(24)10-11-17-18-14-20(19(18)15-21(17)25)23-28-13-12-22(26)27/h16-19,21,24-25H,2-9,12-15H2,1H3,(H,26,27).
What are the key properties of 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid?
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid has a molecular weight of 393.52 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid is sourced from PubChem (CID 54205006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).