tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate

C57H104O13 — CID 176560982

IUPACtris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCC(=O)OCCCCOC(=O)CC(O)(CC(=O)OCCCCOC(=O)CCCCCCCCCCCC)C(=O)OCCCCOC(=O)CCCCCCCCCCCC
InChIInChI=1S/C57H104O13/c1-4-7-10-13-16-19-22-25-28-31-40-51(58)65-43-34-36-46-68-54(61)49-57(64,56(63)70-48-39-38-45-67-53(60)42-33-30-27-24-21-18-15-12-9-6-3)50-55(62)69-47-37-35-44-66-52(59)41-32-29-26-23-20-17-14-11-8-5-2/h64H,4-50H2,1-3H3
InChIKeyUBJWCTPGFRVSMQ-UHFFFAOYSA-N
MW997.45 g/mol
LogP14.03
Rot. Bonds53

About tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 176560982) has the molecular formula C57H104O13 and a molecular weight of 997.45 g/mol. Its IUPAC name is tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID176560982
Molecular FormulaC57H104O13
Molecular Weight997.45 g/mol
Exact Mass996.75
IUPAC Nametris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCC(=O)OCCCCOC(=O)CC(O)(CC(=O)OCCCCOC(=O)CCCCCCCCCCCC)C(=O)OCCCCOC(=O)CCCCCCCCCCCC
InChIInChI=1S/C57H104O13/c1-4-7-10-13-16-19-22-25-28-31-40-51(58)65-43-34-36-46-68-54(61)49-57(64,56(63)70-48-39-38-45-67-53(60)42-33-30-27-24-21-18-15-12-9-6-3)50-55(62)69-47-37-35-44-66-52(59)41-32-29-26-23-20-17-14-11-8-5-2/h64H,4-50H2,1-3H3
InChIKeyUBJWCTPGFRVSMQ-UHFFFAOYSA-N
XLogP14.03
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds53
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.45
LogP ≤ 514.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166

Frequently Asked Questions

What is the IUPAC name of tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 176560982) is tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCC(=O)OCCCCOC(=O)CC(O)(CC(=O)OCCCCOC(=O)CCCCCCCCCCCC)C(=O)OCCCCOC(=O)CCCCCCCCCCCC.
What is the InChIKey of tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UBJWCTPGFRVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104O13/c1-4-7-10-13-16-19-22-25-28-31-40-51(58)65-43-34-36-46-68-54(61)49-57(64,56(63)70-48-39-38-45-67-53(60)42-33-30-27-24-21-18-15-12-9-6-3)50-55(62)69-47-37-35-44-66-52(59)41-32-29-26-23-20-17-14-11-8-5-2/h64H,4-50H2,1-3H3.
What are the key properties of tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 997.45 g/mol, XLogP of 14.03, 53 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 176560982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).