3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

C20H36N2O4 — CID 177099708

IUPAC3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCC(C2NC(C3CCCC(C(=O)O)C3)NO2)CC1
InChIInChI=1S/C20H36N2O4/c1-2-3-4-12-25-17-10-8-14(9-11-17)19-21-18(22-26-19)15-6-5-7-16(13-15)20(23)24/h14-19,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyYAGMYGCYYMOYSG-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.42
Rot. Bonds8

About 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid

3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 177099708) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID177099708
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCC(C2NC(C3CCCC(C(=O)O)C3)NO2)CC1
InChIInChI=1S/C20H36N2O4/c1-2-3-4-12-25-17-10-8-14(9-11-17)19-21-18(22-26-19)15-6-5-7-16(13-15)20(23)24/h14-19,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyYAGMYGCYYMOYSG-UHFFFAOYSA-N
XLogP3.42
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclopropyl-1,2,4-oxadiazolidin-3-yl)cyclohexane-1-carboxylic acid
CID 177099597
3-[5-[(4-chlorocyclohexyl)oxymethyl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099642
3-[5-(4-cyclohexyl-2-fluorocyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099696
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
heptoxycyclopropane
CID 54099544
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-[5-[3-(2-chloro-6-fluorocyclohexyl)-5-methyl-1,2-oxazolidin-4-yl]-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid
CID 177099571
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
octoxycyclopentane
CID 14691467
1-ethoxy-4-hexoxycyclohexane
CID 147022477

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid (CID 177099708) is 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is CCCCCOC1CCC(C2NC(C3CCCC(C(=O)O)C3)NO2)CC1.
What is the InChIKey of 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YAGMYGCYYMOYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-2-3-4-12-25-17-10-8-14(9-11-17)19-21-18(22-26-19)15-6-5-7-16(13-15)20(23)24/h14-19,21-22H,2-13H2,1H3,(H,23,24).
What are the key properties of 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid?
3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 368.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-pentoxycyclohexyl)-1,2,4-oxadiazolidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177099708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).