tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate

C61H116O8 — CID 121388126

IUPACtris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCC(=O)OC(CC(=O)OCCCCCCCCCCCCCCC(C)C)(CC(=O)OCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H116O8/c1-8-45-57(62)69-61(60(65)68-51-44-38-32-26-20-14-11-17-23-29-35-41-48-56(6)7,52-58(63)66-49-42-36-30-24-18-12-9-15-21-27-33-39-46-54(2)3)53-59(64)67-50-43-37-31-25-19-13-10-16-22-28-34-40-47-55(4)5/h54-56H,8-53H2,1-7H3
InChIKeyVJWXORBYQKMWEN-UHFFFAOYSA-N
MW977.59 g/mol
LogP18.66
Rot. Bonds53

About tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate

tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 121388126) has the molecular formula C61H116O8 and a molecular weight of 977.59 g/mol. Its IUPAC name is tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
PubChem CID121388126
Molecular FormulaC61H116O8
Molecular Weight977.59 g/mol
Exact Mass976.87
IUPAC Nametris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCC(=O)OC(CC(=O)OCCCCCCCCCCCCCCC(C)C)(CC(=O)OCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H116O8/c1-8-45-57(62)69-61(60(65)68-51-44-38-32-26-20-14-11-17-23-29-35-41-48-56(6)7,52-58(63)66-49-42-36-30-24-18-12-9-15-21-27-33-39-46-54(2)3)53-59(64)67-50-43-37-31-25-19-13-10-16-22-28-34-40-47-55(4)5/h54-56H,8-53H2,1-7H3
InChIKeyVJWXORBYQKMWEN-UHFFFAOYSA-N
XLogP18.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.59
LogP ≤ 518.66
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'}

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Related Compounds

tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 87786193
tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
tris(4-methylpentyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 6432750
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
CID 87276617
14-methylpentadecyl pentanoate
CID 157275601
17-methyloctadecyl pentanoate
CID 162024314
16-methylheptadecyl pentanoate
CID 54533139
2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
18-methylnonadecyl hexanoate
CID 141224770
14-methylpentadecyl henicosanoate
CID 57208181
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate (CID 121388126) is tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate is CCCC(=O)OC(CC(=O)OCCCCCCCCCCCCCCC(C)C)(CC(=O)OCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is VJWXORBYQKMWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116O8/c1-8-45-57(62)69-61(60(65)68-51-44-38-32-26-20-14-11-17-23-29-35-41-48-56(6)7,52-58(63)66-49-42-36-30-24-18-12-9-15-21-27-33-39-46-54(2)3)53-59(64)67-50-43-37-31-25-19-13-10-16-22-28-34-40-47-55(4)5/h54-56H,8-53H2,1-7H3.
What are the key properties of tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate?
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 977.59 g/mol, XLogP of 18.66, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 121388126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).