2-propyl-1,3-di(tricosyl)benzene

C55H104 — CID 90723374

IUPAC2-propyl-1,3-di(tricosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C55H104/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-51-47-52-54(55(53)48-6-3)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h47,51-52H,4-46,48-50H2,1-3H3
InChIKeyHAGRUJSWJRYXLD-UHFFFAOYSA-N
MW765.44 g/mol
LogP20.15
Rot. Bonds46

About 2-propyl-1,3-di(tricosyl)benzene

2-propyl-1,3-di(tricosyl)benzene (PubChem CID 90723374) has the molecular formula C55H104 and a molecular weight of 765.44 g/mol. Its IUPAC name is 2-propyl-1,3-di(tricosyl)benzene.

Molecular Properties

Compound Name2-propyl-1,3-di(tricosyl)benzene
PubChem CID90723374
Molecular FormulaC55H104
Molecular Weight765.44 g/mol
Exact Mass764.81
IUPAC Name2-propyl-1,3-di(tricosyl)benzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C55H104/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-51-47-52-54(55(53)48-6-3)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h47,51-52H,4-46,48-50H2,1-3H3
InChIKeyHAGRUJSWJRYXLD-UHFFFAOYSA-N
XLogP20.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.44
LogP ≤ 520.15
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

1,3-dioctyl-2-propylbenzene
CID 90707443
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1,2-dihexyl-3-methylbenzene
CID 15920121
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-di(tricosyl)benzene?
The IUPAC name of 2-propyl-1,3-di(tricosyl)benzene (CID 90723374) is 2-propyl-1,3-di(tricosyl)benzene.
What is the SMILES notation for 2-propyl-1,3-di(tricosyl)benzene?
The canonical SMILES for 2-propyl-1,3-di(tricosyl)benzene is CCCCCCCCCCCCCCCCCCCCCCCc1cccc(CCCCCCCCCCCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 2-propyl-1,3-di(tricosyl)benzene?
The InChIKey is HAGRUJSWJRYXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-51-47-52-54(55(53)48-6-3)50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h47,51-52H,4-46,48-50H2,1-3H3.
What are the key properties of 2-propyl-1,3-di(tricosyl)benzene?
2-propyl-1,3-di(tricosyl)benzene has a molecular weight of 765.44 g/mol, XLogP of 20.15, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-di(tricosyl)benzene is sourced from PubChem (CID 90723374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).