trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate

C27H48O8 — CID 141498969

IUPACtrimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(O)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)24(25(30)34-3)27(32,26(31)35-4)21-23(29)33-2/h24,32H,5-21H2,1-4H3
InChIKeyTVEYYGLJKUSGDJ-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.07
Rot. Bonds22

About trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate

trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate (PubChem CID 141498969) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
PubChem CID141498969
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Nametrimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(O)(CC(=O)OC)C(=O)OC
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)24(25(30)34-3)27(32,26(31)35-4)21-23(29)33-2/h24,32H,5-21H2,1-4H3
InChIKeyTVEYYGLJKUSGDJ-UHFFFAOYSA-N
XLogP5.07
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
methyl 2-fluoro-3-oxododecanoate
CID 141197568
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate (CID 141498969) is trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCC(=O)C(C(=O)OC)C(O)(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate?
The InChIKey is TVEYYGLJKUSGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(28)24(25(30)34-3)27(32,26(31)35-4)21-23(29)33-2/h24,32H,5-21H2,1-4H3.
What are the key properties of trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate?
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate has a molecular weight of 500.67 g/mol, XLogP of 5.07, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate is sourced from PubChem (CID 141498969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).