3,4,5-tri(dotriacontoxy)benzoic acid

C103H198O5 — CID 175251089

IUPAC3,4,5-tri(dotriacontoxy)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C103H198O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-85-88-91-94-106-100-97-99(103(104)105)98-101(107-95-92-89-86-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)102(100)108-96-93-90-87-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h97-98H,4-96H2,1-3H3,(H,104,105)
InChIKeyCJOOTHMULRFALU-UHFFFAOYSA-N
MW1516.71 g/mol
LogP37.69
Rot. Bonds97

About 3,4,5-tri(dotriacontoxy)benzoic acid

3,4,5-tri(dotriacontoxy)benzoic acid (PubChem CID 175251089) has the molecular formula C103H198O5 and a molecular weight of 1516.71 g/mol. Its IUPAC name is 3,4,5-tri(dotriacontoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-tri(dotriacontoxy)benzoic acid
PubChem CID175251089
Molecular FormulaC103H198O5
Molecular Weight1516.71 g/mol
Exact Mass1515.52
IUPAC Name3,4,5-tri(dotriacontoxy)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C103H198O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-85-88-91-94-106-100-97-99(103(104)105)98-101(107-95-92-89-86-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)102(100)108-96-93-90-87-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h97-98H,4-96H2,1-3H3,(H,104,105)
InChIKeyCJOOTHMULRFALU-UHFFFAOYSA-N
XLogP37.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds97
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001516.71
LogP ≤ 537.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70585475
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CID 132542510
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
3,4-di(tridecoxy)benzoic acid
CID 66940296
5-nonoxybenzene-1,3-dicarboxylic acid
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2-octadecoxyterephthalic acid
CID 142668937
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(dotriacontoxy)benzoic acid?
The IUPAC name of 3,4,5-tri(dotriacontoxy)benzoic acid (CID 175251089) is 3,4,5-tri(dotriacontoxy)benzoic acid.
What is the SMILES notation for 3,4,5-tri(dotriacontoxy)benzoic acid?
The canonical SMILES for 3,4,5-tri(dotriacontoxy)benzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4,5-tri(dotriacontoxy)benzoic acid?
The InChIKey is CJOOTHMULRFALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H198O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-85-88-91-94-106-100-97-99(103(104)105)98-101(107-95-92-89-86-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)102(100)108-96-93-90-87-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h97-98H,4-96H2,1-3H3,(H,104,105).
What are the key properties of 3,4,5-tri(dotriacontoxy)benzoic acid?
3,4,5-tri(dotriacontoxy)benzoic acid has a molecular weight of 1516.71 g/mol, XLogP of 37.69, 97 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(dotriacontoxy)benzoic acid is sourced from PubChem (CID 175251089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).