trioctyl henicosane-1,4,5-tricarboxylate

C48H92O6 — CID 139924400

IUPACtrioctyl henicosane-1,4,5-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCCCCCCCC)C(CCCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C48H92O6/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-33-38-44(47(50)53-42-35-31-19-15-11-7-3)45(48(51)54-43-36-32-20-16-12-8-4)39-37-40-46(49)52-41-34-30-18-14-10-6-2/h44-45H,5-43H2,1-4H3
InChIKeyHKAJGGWJQPIKRP-UHFFFAOYSA-N
MW765.26 g/mol
LogP14.97
Rot. Bonds43

About trioctyl henicosane-1,4,5-tricarboxylate

trioctyl henicosane-1,4,5-tricarboxylate (PubChem CID 139924400) has the molecular formula C48H92O6 and a molecular weight of 765.26 g/mol. Its IUPAC name is trioctyl henicosane-1,4,5-tricarboxylate.

Molecular Properties

Compound Nametrioctyl henicosane-1,4,5-tricarboxylate
PubChem CID139924400
Molecular FormulaC48H92O6
Molecular Weight765.26 g/mol
Exact Mass764.69
IUPAC Nametrioctyl henicosane-1,4,5-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCCCCCCCC)C(CCCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C48H92O6/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-33-38-44(47(50)53-42-35-31-19-15-11-7-3)45(48(51)54-43-36-32-20-16-12-8-4)39-37-40-46(49)52-41-34-30-18-14-10-6-2/h44-45H,5-43H2,1-4H3
InChIKeyHKAJGGWJQPIKRP-UHFFFAOYSA-N
XLogP14.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
dioctyl 2,3-dimethyldodecanedioate
CID 87116170
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033

Frequently Asked Questions

What is the IUPAC name of trioctyl henicosane-1,4,5-tricarboxylate?
The IUPAC name of trioctyl henicosane-1,4,5-tricarboxylate (CID 139924400) is trioctyl henicosane-1,4,5-tricarboxylate.
What is the SMILES notation for trioctyl henicosane-1,4,5-tricarboxylate?
The canonical SMILES for trioctyl henicosane-1,4,5-tricarboxylate is CCCCCCCCCCCCCCCCC(C(=O)OCCCCCCCC)C(CCCC(=O)OCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of trioctyl henicosane-1,4,5-tricarboxylate?
The InChIKey is HKAJGGWJQPIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O6/c1-5-9-13-17-21-22-23-24-25-26-27-28-29-33-38-44(47(50)53-42-35-31-19-15-11-7-3)45(48(51)54-43-36-32-20-16-12-8-4)39-37-40-46(49)52-41-34-30-18-14-10-6-2/h44-45H,5-43H2,1-4H3.
What are the key properties of trioctyl henicosane-1,4,5-tricarboxylate?
trioctyl henicosane-1,4,5-tricarboxylate has a molecular weight of 765.26 g/mol, XLogP of 14.97, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl henicosane-1,4,5-tricarboxylate is sourced from PubChem (CID 139924400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).