2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid

C24H36O10 — CID 59815567

IUPAC2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H36O10/c1-4-24(2,3)23(31)32-13-18(33-21(29)16-11-7-5-9-14(16)19(25)26)34-22(30)17-12-8-6-10-15(17)20(27)28/h14-18H,4-13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXECWDWGGMOZERP-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.16
Rot. Bonds10

About 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid

2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 59815567) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID59815567
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(OC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H36O10/c1-4-24(2,3)23(31)32-13-18(33-21(29)16-11-7-5-9-14(16)19(25)26)34-22(30)17-12-8-6-10-15(17)20(27)28/h14-18H,4-13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXECWDWGGMOZERP-UHFFFAOYSA-N
XLogP3.16
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
CID 134463632
2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide
CID 90791855
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23541532
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
CID 158819478
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
2-[2-(2,2-dimethylbutanoyloxy)ethoxymethoxy]cyclohexane-1-carboxylic acid
CID 20770057
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 91558006
2-(1,1,1,3-tetrafluoropropan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 71012816
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
2-(1-prop-2-enoyloxybutan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 140580314
tris(ethane-1,2-diol);2-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 67954498
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid (CID 59815567) is 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(OC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is XECWDWGGMOZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O10/c1-4-24(2,3)23(31)32-13-18(33-21(29)16-11-7-5-9-14(16)19(25)26)34-22(30)17-12-8-6-10-15(17)20(27)28/h14-18H,4-13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid?
2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59815567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).