3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid

C95H162O8 — CID 132542510

IUPAC3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C95H162O8/c1-7-13-19-25-31-37-43-49-55-61-71-98-89-80-86(81-90(99-72-62-56-50-44-38-32-26-20-14-8-2)93(89)102-75-65-59-53-47-41-35-29-23-17-11-5)69-67-84-77-85(79-88(78-84)95(96)97)68-70-87-82-91(100-73-63-57-51-45-39-33-27-21-15-9-3)94(103-76-66-60-54-48-42-36-30-24-18-12-6)92(83-87)101-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-83H,7-66,71-76H2,1-6H3,(H,96,97)/b69-67+,70-68+
InChIKeyQNMQLPCRYGBTGK-CFNSWOJGSA-N
MW1432.33 g/mol
LogP31.52
Rot. Bonds77

About 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid

3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid (PubChem CID 132542510) has the molecular formula C95H162O8 and a molecular weight of 1432.33 g/mol. Its IUPAC name is 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
PubChem CID132542510
Molecular FormulaC95H162O8
Molecular Weight1432.33 g/mol
Exact Mass1431.23
IUPAC Name3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C95H162O8/c1-7-13-19-25-31-37-43-49-55-61-71-98-89-80-86(81-90(99-72-62-56-50-44-38-32-26-20-14-8-2)93(89)102-75-65-59-53-47-41-35-29-23-17-11-5)69-67-84-77-85(79-88(78-84)95(96)97)68-70-87-82-91(100-73-63-57-51-45-39-33-27-21-15-9-3)94(103-76-66-60-54-48-42-36-30-24-18-12-6)92(83-87)101-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-83H,7-66,71-76H2,1-6H3,(H,96,97)/b69-67+,70-68+
InChIKeyQNMQLPCRYGBTGK-CFNSWOJGSA-N
XLogP31.52
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds77
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.33
LogP ≤ 531.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
2-[4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidin-2-yl]-4,6-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]pyrimidine
CID 122223352
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,4,5-trihexoxybenzaldehyde
CID 15316903
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid (CID 132542510) is 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid is CCCCCCCCCCCCOc1cc(/C=C/c2cc(/C=C/c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)O)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid?
The InChIKey is QNMQLPCRYGBTGK-CFNSWOJGSA-N. The full InChI is InChI=1S/C95H162O8/c1-7-13-19-25-31-37-43-49-55-61-71-98-89-80-86(81-90(99-72-62-56-50-44-38-32-26-20-14-8-2)93(89)102-75-65-59-53-47-41-35-29-23-17-11-5)69-67-84-77-85(79-88(78-84)95(96)97)68-70-87-82-91(100-73-63-57-51-45-39-33-27-21-15-9-3)94(103-76-66-60-54-48-42-36-30-24-18-12-6)92(83-87)101-74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-83H,7-66,71-76H2,1-6H3,(H,96,97)/b69-67+,70-68+.
What are the key properties of 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid?
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid has a molecular weight of 1432.33 g/mol, XLogP of 31.52, 77 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 132542510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).