lithium 3,4,5-trioctadecoxybenzoate

C61H113LiO5 — CID 101159278

IUPAClithium 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.[Li+]
InChIInChI=1S/C61H114O5.Li/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58-55-57(61(62)63)56-59(65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h55-56H,4-54H2,1-3H3,(H,62,63);/q;+1/p-1
InChIKeyCBQDSKUXWFDMNN-UHFFFAOYSA-M
MW933.51 g/mol
LogP16.98
Rot. Bonds55

About lithium 3,4,5-trioctadecoxybenzoate

lithium 3,4,5-trioctadecoxybenzoate (PubChem CID 101159278) has the molecular formula C61H113LiO5 and a molecular weight of 933.51 g/mol. Its IUPAC name is lithium 3,4,5-trioctadecoxybenzoate.

Molecular Properties

Compound Namelithium 3,4,5-trioctadecoxybenzoate
PubChem CID101159278
Molecular FormulaC61H113LiO5
Molecular Weight933.51 g/mol
Exact Mass932.87
IUPAC Namelithium 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.[Li+]
InChIInChI=1S/C61H114O5.Li/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58-55-57(61(62)63)56-59(65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h55-56H,4-54H2,1-3H3,(H,62,63);/q;+1/p-1
InChIKeyCBQDSKUXWFDMNN-UHFFFAOYSA-M
XLogP16.98
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.51
LogP ≤ 516.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze lithium 3,4,5-trioctadecoxybenzoate 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

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
propanoyl 3,4,5-trioctadecoxybenzenecarboperoxoate
CID 153328133
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721

Frequently Asked Questions

What is the IUPAC name of lithium 3,4,5-trioctadecoxybenzoate?
The IUPAC name of lithium 3,4,5-trioctadecoxybenzoate (CID 101159278) is lithium 3,4,5-trioctadecoxybenzoate.
What is the SMILES notation for lithium 3,4,5-trioctadecoxybenzoate?
The canonical SMILES for lithium 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)[O-])cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.[Li+].
What is the InChIKey of lithium 3,4,5-trioctadecoxybenzoate?
The InChIKey is CBQDSKUXWFDMNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C61H114O5.Li/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-64-58-55-57(61(62)63)56-59(65-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58)66-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h55-56H,4-54H2,1-3H3,(H,62,63);/q;+1/p-1.
What are the key properties of lithium 3,4,5-trioctadecoxybenzoate?
lithium 3,4,5-trioctadecoxybenzoate has a molecular weight of 933.51 g/mol, XLogP of 16.98, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 101159278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).