13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid

C27H50O9 — CID 89308209

IUPAC13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid
SMILESCC(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C)C(=O)O
InChIInChI=1S/C27H50O9/c1-14(8-11-28)15(2)23(26(33)34)19(6)22(10-13-30)20(7)24(27(35)36)18(5)21(9-12-29)16(3)17(4)25(31)32/h14-24,28-30H,8-13H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUPAKEHCCCJDEJY-UHFFFAOYSA-N
MW518.69 g/mol
LogP3.30
Rot. Bonds19

About 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid

13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid (PubChem CID 89308209) has the molecular formula C27H50O9 and a molecular weight of 518.69 g/mol. Its IUPAC name is 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid.

Molecular Properties

Compound Name13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid
PubChem CID89308209
Molecular FormulaC27H50O9
Molecular Weight518.69 g/mol
Exact Mass518.35
IUPAC Name13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid
SMILESCC(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C)C(=O)O
InChIInChI=1S/C27H50O9/c1-14(8-11-28)15(2)23(26(33)34)19(6)22(10-13-30)20(7)24(27(35)36)18(5)21(9-12-29)16(3)17(4)25(31)32/h14-24,28-30H,8-13H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)
InChIKeyUPAKEHCCCJDEJY-UHFFFAOYSA-N
XLogP3.30
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 53.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid?
The IUPAC name of 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid (CID 89308209) is 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid.
What is the SMILES notation for 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid?
The canonical SMILES for 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid is CC(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C(=O)O)C(C)C(CCO)C(C)C(C)C(=O)O.
What is the InChIKey of 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid?
The InChIKey is UPAKEHCCCJDEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O9/c1-14(8-11-28)15(2)23(26(33)34)19(6)22(10-13-30)20(7)24(27(35)36)18(5)21(9-12-29)16(3)17(4)25(31)32/h14-24,28-30H,8-13H2,1-7H3,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid?
13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 3.30, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-3,7-bis(2-hydroxyethyl)-1,2,4,6,8,10,11-heptamethyltridecane-1,5,9-tricarboxylic acid is sourced from PubChem (CID 89308209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).