tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate

C26H46O8 — CID 6432750

IUPACtris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OCCCC(C)C)(CC(=O)OCCCC(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C26H46O8/c1-19(2)11-8-14-31-23(28)17-26(34-22(7)27,25(30)33-16-10-13-21(5)6)18-24(29)32-15-9-12-20(3)4/h19-21H,8-18H2,1-7H3
InChIKeyKTWCWRHURMHPCW-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.01
Rot. Bonds18

About tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate

tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 6432750) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID6432750
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Nametris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OCCCC(C)C)(CC(=O)OCCCC(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C26H46O8/c1-19(2)11-8-14-31-23(28)17-26(34-22(7)27,25(30)33-16-10-13-21(5)6)18-24(29)32-15-9-12-20(3)4/h19-21H,8-18H2,1-7H3
InChIKeyKTWCWRHURMHPCW-UHFFFAOYSA-N
XLogP5.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
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'}

Analyze tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 87786193
tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
4-methylpentyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66003374
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 3-amino-2,2,3-trimethylbutanoate
CID 65266065
bis(4-methylpentyl) oxalate
CID 6420411
4-methylpentyl 16-methylheptadecanoate
CID 118937191

Frequently Asked Questions

What is the IUPAC name of tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate (CID 6432750) is tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate is CC(=O)OC(CC(=O)OCCCC(C)C)(CC(=O)OCCCC(C)C)C(=O)OCCCC(C)C.
What is the InChIKey of tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is KTWCWRHURMHPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-19(2)11-8-14-31-23(28)17-26(34-22(7)27,25(30)33-16-10-13-21(5)6)18-24(29)32-15-9-12-20(3)4/h19-21H,8-18H2,1-7H3.
What are the key properties of tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate?
tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 486.65 g/mol, XLogP of 5.01, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6432750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).