hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate

C54H74O4 — CID 102247049

IUPAChexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
SMILESC#Cc1cc(C#CC#Cc2cc(C#C)cc(C(=O)OCCCCCCCCCCCCCCCC)c2)cc(C(=O)OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C54H74O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-39-57-53(55)51-43-47(7-3)41-49(45-51)37-33-34-38-50-42-48(8-4)44-52(46-50)54(56)58-40-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,41-46H,5-6,9-32,35-36,39-40H2,1-2H3
InChIKeyOKNMGJMJMZFQNG-UHFFFAOYSA-N
MW787.18 g/mol
LogP14.33
Rot. Bonds32

About hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate

hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate (PubChem CID 102247049) has the molecular formula C54H74O4 and a molecular weight of 787.18 g/mol. Its IUPAC name is hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate.

Molecular Properties

Compound Namehexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
PubChem CID102247049
Molecular FormulaC54H74O4
Molecular Weight787.18 g/mol
Exact Mass786.56
IUPAC Namehexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
SMILESC#Cc1cc(C#CC#Cc2cc(C#C)cc(C(=O)OCCCCCCCCCCCCCCCC)c2)cc(C(=O)OCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C54H74O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-39-57-53(55)51-43-47(7-3)41-49(45-51)37-33-34-38-50-42-48(8-4)44-52(46-50)54(56)58-40-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,41-46H,5-6,9-32,35-36,39-40H2,1-2H3
InChIKeyOKNMGJMJMZFQNG-UHFFFAOYSA-N
XLogP14.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.18
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate with MolForge

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Related Compounds

hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate
CID 102247047
octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
butyl 4-ethynylbenzoate
CID 57247768
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The IUPAC name of hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate (CID 102247049) is hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate.
What is the SMILES notation for hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The canonical SMILES for hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate is C#Cc1cc(C#CC#Cc2cc(C#C)cc(C(=O)OCCCCCCCCCCCCCCCC)c2)cc(C(=O)OCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
The InChIKey is OKNMGJMJMZFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-39-57-53(55)51-43-47(7-3)41-49(45-51)37-33-34-38-50-42-48(8-4)44-52(46-50)54(56)58-40-36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h3-4,41-46H,5-6,9-32,35-36,39-40H2,1-2H3.
What are the key properties of hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate?
hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate has a molecular weight of 787.18 g/mol, XLogP of 14.33, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate is sourced from PubChem (CID 102247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).