7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid

C40H50O9 — CID 175372044

IUPAC7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid
SMILESCC(C)(CCCCC(C(=O)O)C(O)C(CCCCC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C40H50O9/c1-38(2,36(46)47)26-16-14-24-31(34(42)43)33(41)32(35(44)45)25-15-17-27-39(3,4)37(48)49-40(28-18-8-5-9-19-28,29-20-10-6-11-21-29)30-22-12-7-13-23-30/h5-13,18-23,31-33,41H,14-17,24-27H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)
InChIKeyUSMFSKNCMNPDMA-UHFFFAOYSA-N
MW674.83 g/mol
LogP7.54
Rot. Bonds20

About 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid

7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid (PubChem CID 175372044) has the molecular formula C40H50O9 and a molecular weight of 674.83 g/mol. Its IUPAC name is 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid.

Molecular Properties

Compound Name7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid
PubChem CID175372044
Molecular FormulaC40H50O9
Molecular Weight674.83 g/mol
Exact Mass674.35
IUPAC Name7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid
SMILESCC(C)(CCCCC(C(=O)O)C(O)C(CCCCC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C40H50O9/c1-38(2,36(46)47)26-16-14-24-31(34(42)43)33(41)32(35(44)45)25-15-17-27-39(3,4)37(48)49-40(28-18-8-5-9-19-28,29-20-10-6-11-21-29)30-22-12-7-13-23-30/h5-13,18-23,31-33,41H,14-17,24-27H2,1-4H3,(H,42,43)(H,44,45)(H,46,47)
InChIKeyUSMFSKNCMNPDMA-UHFFFAOYSA-N
XLogP7.54
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid?
The IUPAC name of 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid (CID 175372044) is 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid.
What is the SMILES notation for 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid?
The canonical SMILES for 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid is CC(C)(CCCCC(C(=O)O)C(O)C(CCCCC(C)(C)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid?
The InChIKey is USMFSKNCMNPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O9/c1-38(2,36(46)47)26-16-14-24-31(34(42)43)33(41)32(35(44)45)25-15-17-27-39(3,4)37(48)49-40(28-18-8-5-9-19-28,29-20-10-6-11-21-29)30-22-12-7-13-23-30/h5-13,18-23,31-33,41H,14-17,24-27H2,1-4H3,(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid?
7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid has a molecular weight of 674.83 g/mol, XLogP of 7.54, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-1,1,13,13-tetramethyl-14-oxo-14-trityloxytetradecane-1,6,8-tricarboxylic acid is sourced from PubChem (CID 175372044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).