2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide

C37H53Cl2NO12 — CID 90791855

IUPAC2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(Cl)c(O)cc1Cl.CCC(C)(C)C(=O)OCC(COC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C25H38O10.C12H15Cl2NO2/c1-4-25(2,3)24(32)34-14-15(35-23(31)19-12-8-6-10-17(19)21(28)29)13-33-22(30)18-11-7-5-9-16(18)20(26)27;1-4-12(2,3)11(17)15-9-5-8(14)10(16)6-7(9)13/h15-19H,4-14H2,1-3H3,(H,26,27)(H,28,29);5-6,16H,4H2,1-3H3,(H,15,17)
InChIKeyANGWEUANJVHEFA-UHFFFAOYSA-N
MW774.73 g/mol
LogP7.28
Rot. Bonds14

About 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide

2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide (PubChem CID 90791855) has the molecular formula C37H53Cl2NO12 and a molecular weight of 774.73 g/mol. Its IUPAC name is 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide.

Molecular Properties

Compound Name2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide
PubChem CID90791855
Molecular FormulaC37H53Cl2NO12
Molecular Weight774.73 g/mol
Exact Mass773.29
IUPAC Name2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1cc(Cl)c(O)cc1Cl.CCC(C)(C)C(=O)OCC(COC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C25H38O10.C12H15Cl2NO2/c1-4-25(2,3)24(32)34-14-15(35-23(31)19-12-8-6-10-17(19)21(28)29)13-33-22(30)18-11-7-5-9-16(18)20(26)27;1-4-12(2,3)11(17)15-9-5-8(14)10(16)6-7(9)13/h15-19H,4-14H2,1-3H3,(H,26,27)(H,28,29);5-6,16H,4H2,1-3H3,(H,15,17)
InChIKeyANGWEUANJVHEFA-UHFFFAOYSA-N
XLogP7.28
TPSA202.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.73
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide?
The IUPAC name of 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) is 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide.
What is the SMILES notation for 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide?
The canonical SMILES for 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1cc(Cl)c(O)cc1Cl.CCC(C)(C)C(=O)OCC(COC(=O)C1CCCCC1C(=O)O)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide?
The InChIKey is ANGWEUANJVHEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O10.C12H15Cl2NO2/c1-4-25(2,3)24(32)34-14-15(35-23(31)19-12-8-6-10-17(19)21(28)29)13-33-22(30)18-11-7-5-9-16(18)20(26)27;1-4-12(2,3)11(17)15-9-5-8(14)10(16)6-7(9)13/h15-19H,4-14H2,1-3H3,(H,26,27)(H,28,29);5-6,16H,4H2,1-3H3,(H,15,17).
What are the key properties of 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide?
2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide has a molecular weight of 774.73 g/mol, XLogP of 7.28, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide is sourced from PubChem (CID 90791855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).