2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C18H29NO5 — CID 54518678

IUPAC2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CC2C1CC(CCC(O)C1CCCCC1)C2O
InChIInChI=1S/C18H29NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h11-14,16,18,20,23H,1-10H2,(H,21,22)
InChIKeyYOFCJKYCOCOIMH-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.18
Rot. Bonds7

About 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 54518678) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID54518678
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CON=C1CC2C1CC(CCC(O)C1CCCCC1)C2O
InChIInChI=1S/C18H29NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h11-14,16,18,20,23H,1-10H2,(H,21,22)
InChIKeyYOFCJKYCOCOIMH-UHFFFAOYSA-N
XLogP2.18
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.18
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'}

Analyze 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid with MolForge

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Related Compounds

2-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
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
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-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54322579
2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
2-[[(1R,5S)-2-hydroxy-3-(3-hydroxy-3-phenylprop-1-enyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54445393
2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88701860
2-[(2R,3R,3aS,8bS)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-7-yl]acetic acid
CID 14860538
3-[[3-hydroxy-2-(3-hydroxybutyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54535403
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 54518678) is 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is O=C(O)CON=C1CC2C1CC(CCC(O)C1CCCCC1)C2O.
What is the InChIKey of 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is YOFCJKYCOCOIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c20-16(11-4-2-1-3-5-11)7-6-12-8-13-14(18(12)23)9-15(13)19-24-10-17(21)22/h11-14,16,18,20,23H,1-10H2,(H,21,22).
What are the key properties of 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 339.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 54518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).