tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

C60H116O7 — CID 25263528

IUPACtris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3
InChIKeyICWQKCGSIHTZNI-UHFFFAOYSA-N
MW949.58 g/mol
LogP18.48
Rot. Bonds53

About tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 25263528) has the molecular formula C60H116O7 and a molecular weight of 949.58 g/mol. Its IUPAC name is tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID25263528
Molecular FormulaC60H116O7
Molecular Weight949.58 g/mol
Exact Mass948.87
IUPAC Nametris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3
InChIKeyICWQKCGSIHTZNI-UHFFFAOYSA-N
XLogP18.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.58
LogP ≤ 518.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Tributyl Citrate
CID 6507
Agaric Acid
CID 12629
Tristearyl Citrate
CID 24493
Triethylhexyl Citrate
CID 95243
Citric acid, 1-stearyl ester
CID 11612014
Monostearyl citrate
CID 16204528
Acetyl Trioctyl Citrate
CID 101632
Diisostearyl Malate
CID 80276
Dilauryl Citrate
CID 117573
Tricaprylyl Citrate
CID 9828350
Triisocetyl Citrate
CID 9876029
Trioctyldodecyl Citrate
CID 20643440

Frequently Asked Questions

What is the IUPAC name of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 25263528) is tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ICWQKCGSIHTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O7/c1-54(2)46-40-34-28-22-16-10-7-13-19-25-31-37-43-49-65-57(61)52-60(64,59(63)67-51-45-39-33-27-21-15-9-12-18-24-30-36-42-48-56(5)6)53-58(62)66-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-55(3)4/h54-56,64H,7-53H2,1-6H3.
What are the key properties of tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 949.58 g/mol, XLogP of 18.48, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(16-methylheptadecyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 25263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).