2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid

C20H35NO5 — CID 56623246

IUPAC2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
SMILESCCCCCCCCC(O)CCC1C(O)CC2=C(NOCC(=O)O)CC21
InChIInChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-14(22)9-10-15-16-11-18(17(16)12-19(15)23)21-26-13-20(24)25/h14-16,19,21-23H,2-13H2,1H3,(H,24,25)
InChIKeyGHYDESIMSWXDLN-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.14
Rot. Bonds14

About 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid

2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid (PubChem CID 56623246) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
PubChem CID56623246
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
SMILESCCCCCCCCC(O)CCC1C(O)CC2=C(NOCC(=O)O)CC21
InChIInChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-14(22)9-10-15-16-11-18(17(16)12-19(15)23)21-26-13-20(24)25/h14-16,19,21-23H,2-13H2,1H3,(H,24,25)
InChIKeyGHYDESIMSWXDLN-UHFFFAOYSA-N
XLogP3.14
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-[3-hydroxy-2-(3-hydroxyoctyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 88687341
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
2-[[2-hydroxy-3-(3-hydroxydecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
CID 54429680
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
7-[4-hydroxy-3-(3-hydroxyoctyl)-1,1-dioxothiolan-2-yl]heptanoic acid
CID 70624755
12-hydroxyoctadecanoic acid;methoxymethane
CID 174365967
3-[[2-hydroxy-3-(3-hydroxyundecyl)-6-bicyclo[3.2.0]heptanylidene]amino]oxypropanoic acid
CID 54009731
(1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 159555805
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxydodecyl]-2-pentanoyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634708
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The IUPAC name of 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid (CID 56623246) is 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid is CCCCCCCCC(O)CCC1C(O)CC2=C(NOCC(=O)O)CC21.
What is the InChIKey of 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
The InChIKey is GHYDESIMSWXDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-2-3-4-5-6-7-8-14(22)9-10-15-16-11-18(17(16)12-19(15)23)21-26-13-20(24)25/h14-16,19,21-23H,2-13H2,1H3,(H,24,25).
What are the key properties of 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid?
2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid has a molecular weight of 369.50 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(3-hydroxyundecyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid is sourced from PubChem (CID 56623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).