2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid

C36H64O9 — CID 22597265

IUPAC2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCC1OC1CCC(CCC1OC1CCCCCCCCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H64O9/c1-3-5-7-9-11-13-15-17-19-21-28-30(44-28)23-25-35(33(39)40,36(43,34(41)42)27-32(37)38)26-24-31-29(45-31)22-20-18-16-14-12-10-8-6-4-2/h28-31,43H,3-27H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyAHHFWJOSRSOXIY-UHFFFAOYSA-N
MW640.90 g/mol
LogP8.28
Rot. Bonds31

About 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid

2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid (PubChem CID 22597265) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
PubChem CID22597265
Molecular FormulaC36H64O9
Molecular Weight640.90 g/mol
Exact Mass640.46
IUPAC Name2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCC1OC1CCC(CCC1OC1CCCCCCCCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C36H64O9/c1-3-5-7-9-11-13-15-17-19-21-28-30(44-28)23-25-35(33(39)40,36(43,34(41)42)27-32(37)38)26-24-31-29(45-31)22-20-18-16-14-12-10-8-6-4-2/h28-31,43H,3-27H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyAHHFWJOSRSOXIY-UHFFFAOYSA-N
XLogP8.28
TPSA157.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid (CID 22597265) is 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid is CCCCCCCCCCCC1OC1CCC(CCC1OC1CCCCCCCCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
The InChIKey is AHHFWJOSRSOXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O9/c1-3-5-7-9-11-13-15-17-19-21-28-30(44-28)23-25-35(33(39)40,36(43,34(41)42)27-32(37)38)26-24-31-29(45-31)22-20-18-16-14-12-10-8-6-4-2/h28-31,43H,3-27H2,1-2H3,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid?
2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid has a molecular weight of 640.90 g/mol, XLogP of 8.28, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-undecyloxiran-2-yl)-3-[2-(3-undecyloxiran-2-yl)ethyl]pentane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22597265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).