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

C19H33NO5 — CID 54429680

IUPAC2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESCCCCCCCC(O)CCC1CC2C(=NOCC(=O)O)CC2C1O
InChIInChI=1S/C19H33NO5/c1-2-3-4-5-6-7-14(21)9-8-13-10-15-16(19(13)24)11-17(15)20-25-12-18(22)23/h13-16,19,21,24H,2-12H2,1H3,(H,22,23)
InChIKeyWGPAGQSFFYPWIA-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.96
Rot. Bonds12

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

2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 54429680) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID54429680
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESCCCCCCCC(O)CCC1CC2C(=NOCC(=O)O)CC2C1O
InChIInChI=1S/C19H33NO5/c1-2-3-4-5-6-7-14(21)9-8-13-10-15-16(19(13)24)11-17(15)20-25-12-18(22)23/h13-16,19,21,24H,2-12H2,1H3,(H,22,23)
InChIKeyWGPAGQSFFYPWIA-UHFFFAOYSA-N
XLogP2.96
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.96
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'}

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Related Compounds

3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
2-[(Z)-[2-hydroxy-3-(3-hydroxyundec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687133
2-[(Z)-[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687349
2-[[3-(3-cyclohexyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54518678
2-[(Z)-[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687390
2-[[2-hydroxy-3-(3-hydroxyhept-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54163881
4-[[3-(3-cyclopentyl-3-hydroxypropyl)-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxybutanoic acid
CID 54464592
3-[[3-hydroxy-2-(3-hydroxydodec-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54205006
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 56623246
3-[[3-[3-(2,4-dimethylphenyl)-3-hydroxypropyl]-2-hydroxy-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54322579
2-[[(2S,3R)-2-hydroxy-3-(8-hydroxyoct-1-ynyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88701860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 54429680) is 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is CCCCCCCC(O)CCC1CC2C(=NOCC(=O)O)CC2C1O.
What is the InChIKey of 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is WGPAGQSFFYPWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO5/c1-2-3-4-5-6-7-14(21)9-8-13-10-15-16(19(13)24)11-17(15)20-25-12-18(22)23/h13-16,19,21,24H,2-12H2,1H3,(H,22,23).
What are the key properties of 2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 355.48 g/mol, XLogP of 2.96, 12 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-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 54429680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).