2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid

C24H36O10 — CID 59025196

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

About 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid

2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 59025196) has the molecular formula C24H36O10 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID59025196
Molecular FormulaC24H36O10
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid
SMILESCCC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C24H36O10/c1-4-24(2,3)34-18(25)13-19(32-22(30)16-11-7-5-9-14(16)20(26)27)33-23(31)17-12-8-6-10-15(17)21(28)29/h14-17,19H,4-13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyYXNZHEQPHODKOV-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid (CID 59025196) is 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid is CCC(C)(C)OC(=O)CC(OC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is YXNZHEQPHODKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O10/c1-4-24(2,3)34-18(25)13-19(32-22(30)16-11-7-5-9-14(16)20(26)27)33-23(31)17-12-8-6-10-15(17)21(28)29/h14-17,19H,4-13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid?
2-[1-(2-carboxycyclohexanecarbonyl)oxy-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 3.30, 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-3-(2-methylbutan-2-yloxy)-3-oxopropoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59025196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).