tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate

C24H38O10 — CID 87570352

IUPACtris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(C)(C)C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C24H38O10/c1-21(2,3)10-15(25)32-18(28)13-24(31,20(30)34-17(27)12-23(7,8)9)14-19(29)33-16(26)11-22(4,5)6/h31H,10-14H2,1-9H3
InChIKeySFKZXKLJTYKQLN-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.02
Rot. Bonds8

About tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 87570352) has the molecular formula C24H38O10 and a molecular weight of 486.56 g/mol. Its IUPAC name is tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID87570352
Molecular FormulaC24H38O10
Molecular Weight486.56 g/mol
Exact Mass486.25
IUPAC Nametris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(C)(C)C)C(=O)OC(=O)CC(C)(C)C
InChIInChI=1S/C24H38O10/c1-21(2,3)10-15(25)32-18(28)13-24(31,20(30)34-17(27)12-23(7,8)9)14-19(29)33-16(26)11-22(4,5)6/h31H,10-14H2,1-9H3
InChIKeySFKZXKLJTYKQLN-UHFFFAOYSA-N
XLogP3.02
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 87570352) is tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)(C)CC(=O)OC(=O)CC(O)(CC(=O)OC(=O)CC(C)(C)C)C(=O)OC(=O)CC(C)(C)C.
What is the InChIKey of tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is SFKZXKLJTYKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O10/c1-21(2,3)10-15(25)32-18(28)13-24(31,20(30)34-17(27)12-23(7,8)9)14-19(29)33-16(26)11-22(4,5)6/h31H,10-14H2,1-9H3.
What are the key properties of tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 486.56 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87570352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).