4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C27H45NO10 — CID 20761307

IUPAC4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C27H45NO10/c1-4-27(2,3)26(35)38-16-20(30)15-37-25(34)22-8-6-5-7-21(22)24(33)36-14-19(29)13-28-18-11-9-17(10-12-18)23(31)32/h17-22,28-30H,4-16H2,1-3H3,(H,31,32)
InChIKeySJQILXCJLZOZGO-UHFFFAOYSA-N
MW543.65 g/mol
LogP1.81
Rot. Bonds14

About 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 20761307) has the molecular formula C27H45NO10 and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID20761307
Molecular FormulaC27H45NO10
Molecular Weight543.65 g/mol
Exact Mass543.30
IUPAC Name4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C27H45NO10/c1-4-27(2,3)26(35)38-16-20(30)15-37-25(34)22-8-6-5-7-21(22)24(33)36-14-19(29)13-28-18-11-9-17(10-12-18)23(31)32/h17-22,28-30H,4-16H2,1-3H3,(H,31,32)
InChIKeySJQILXCJLZOZGO-UHFFFAOYSA-N
XLogP1.81
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 20761307) is 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SJQILXCJLZOZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO10/c1-4-27(2,3)26(35)38-16-20(30)15-37-25(34)22-8-6-5-7-21(22)24(33)36-14-19(29)13-28-18-11-9-17(10-12-18)23(31)32/h17-22,28-30H,4-16H2,1-3H3,(H,31,32).
What are the key properties of 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 1.81, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclohexanecarbonyl]oxy-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20761307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).