4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C33H53NO16 — CID 91153517

IUPAC4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.CCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C17H24O11.C16H29NO5/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyIAWATXUYHZDHLD-UHFFFAOYSA-N
MW719.78 g/mol
LogP1.16
Rot. Bonds18

About 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 91153517) has the molecular formula C33H53NO16 and a molecular weight of 719.78 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID91153517
Molecular FormulaC33H53NO16
Molecular Weight719.78 g/mol
Exact Mass719.34
IUPAC Name4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.CCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C17H24O11.C16H29NO5/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyIAWATXUYHZDHLD-UHFFFAOYSA-N
XLogP1.16
TPSA280.59 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 51.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 91153517) is 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.CCC(C)(C)C(=O)OCC(O)COC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IAWATXUYHZDHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O11.C16H29NO5/c1-4-17(2,3)16(26)28-6-7(18)5-27-15(25)11-9(13(21)22)8(12(19)20)10(11)14(23)24;1-4-16(2,3)15(21)22-10-13(18)9-17-12-7-5-11(6-8-12)14(19)20/h7-11,18H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24);11-13,17-18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 719.78 g/mol, XLogP of 1.16, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91153517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).