2-butyl-1,3-di(tetracosyl)benzene

C58H110 — CID 91602515

IUPAC2-butyl-1,3-di(tetracosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCC
InChIInChI=1S/C58H110/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-56-53-50-54-57(58(56)55-9-6-3)52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50,53-54H,4-49,51-52,55H2,1-3H3
InChIKeyHMRZXQBZPOCFKG-UHFFFAOYSA-N
MW807.52 g/mol
LogP21.32
Rot. Bonds49

About 2-butyl-1,3-di(tetracosyl)benzene

2-butyl-1,3-di(tetracosyl)benzene (PubChem CID 91602515) has the molecular formula C58H110 and a molecular weight of 807.52 g/mol. Its IUPAC name is 2-butyl-1,3-di(tetracosyl)benzene.

Molecular Properties

Compound Name2-butyl-1,3-di(tetracosyl)benzene
PubChem CID91602515
Molecular FormulaC58H110
Molecular Weight807.52 g/mol
Exact Mass806.86
IUPAC Name2-butyl-1,3-di(tetracosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCC
InChIInChI=1S/C58H110/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-56-53-50-54-57(58(56)55-9-6-3)52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50,53-54H,4-49,51-52,55H2,1-3H3
InChIKeyHMRZXQBZPOCFKG-UHFFFAOYSA-N
XLogP21.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.52
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 91050964
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CID 90987509
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2-dihexyl-3-methylbenzene
CID 15920121
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1,2,3-tributylbenzene;hydrate
CID 172716323
3-butyl-2-hexylphenol
CID 66867063

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-di(tetracosyl)benzene?
The IUPAC name of 2-butyl-1,3-di(tetracosyl)benzene (CID 91602515) is 2-butyl-1,3-di(tetracosyl)benzene.
What is the SMILES notation for 2-butyl-1,3-di(tetracosyl)benzene?
The canonical SMILES for 2-butyl-1,3-di(tetracosyl)benzene is CCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCCC)c1CCCC.
What is the InChIKey of 2-butyl-1,3-di(tetracosyl)benzene?
The InChIKey is HMRZXQBZPOCFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-56-53-50-54-57(58(56)55-9-6-3)52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h50,53-54H,4-49,51-52,55H2,1-3H3.
What are the key properties of 2-butyl-1,3-di(tetracosyl)benzene?
2-butyl-1,3-di(tetracosyl)benzene has a molecular weight of 807.52 g/mol, XLogP of 21.32, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-di(tetracosyl)benzene is sourced from PubChem (CID 91602515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).