4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

C34H55NO15 — CID 91250678

IUPAC4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(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/h8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyDSTBXOMOVDCFAP-UHFFFAOYSA-N
MW717.81 g/mol
LogP1.97
Rot. Bonds19

About 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid

4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 91250678) has the molecular formula C34H55NO15 and a molecular weight of 717.81 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
PubChem CID91250678
Molecular FormulaC34H55NO15
Molecular Weight717.81 g/mol
Exact Mass717.36
IUPAC Name4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(O)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H26O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(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/h8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20)
InChIKeyDSTBXOMOVDCFAP-UHFFFAOYSA-N
XLogP1.97
TPSA271.36 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.81
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-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-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid (CID 91250678) is 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-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)CCC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is DSTBXOMOVDCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O10.C16H29NO5/c1-4-18(2,3)17(27)28-7-8(19)5-6-9(20)10-11(14(21)22)13(16(25)26)12(10)15(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/h8,10-13,19H,4-7H2,1-3H3,(H,21,22)(H,23,24)(H,25,26);11-13,17-18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid?
4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 717.81 g/mol, XLogP of 1.97, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91250678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).