5-butyl-1,2,3-tridodecylbenzene

C46H86 — CID 91450595

IUPAC5-butyl-1,2,3-tridodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C46H86/c1-5-9-13-16-19-22-25-28-31-34-38-44-41-43(37-12-8-4)42-45(39-35-32-29-26-23-20-17-14-10-6-2)46(44)40-36-33-30-27-24-21-18-15-11-7-3/h41-42H,5-40H2,1-4H3
InChIKeyOAJJBKVSJIGMLS-UHFFFAOYSA-N
MW639.19 g/mol
LogP16.42
Rot. Bonds36

About 5-butyl-1,2,3-tridodecylbenzene

5-butyl-1,2,3-tridodecylbenzene (PubChem CID 91450595) has the molecular formula C46H86 and a molecular weight of 639.19 g/mol. Its IUPAC name is 5-butyl-1,2,3-tridodecylbenzene.

Molecular Properties

Compound Name5-butyl-1,2,3-tridodecylbenzene
PubChem CID91450595
Molecular FormulaC46H86
Molecular Weight639.19 g/mol
Exact Mass638.67
IUPAC Name5-butyl-1,2,3-tridodecylbenzene
SMILESCCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C46H86/c1-5-9-13-16-19-22-25-28-31-34-38-44-41-43(37-12-8-4)42-45(39-35-32-29-26-23-20-17-14-10-6-2)46(44)40-36-33-30-27-24-21-18-15-11-7-3/h41-42H,5-40H2,1-4H3
InChIKeyOAJJBKVSJIGMLS-UHFFFAOYSA-N
XLogP16.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 516.42
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

1,2,5-tributyl-3-[2-(2,3,5-tributylphenyl)ethyl]benzene
CID 101311557
5-ethyl-1,2,3-tri(tetracosyl)benzene
CID 90881176
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-butyl-2,6-didodecylphenol
CID 66619638
(2,4,6-tributylphenyl)methanol
CID 21099541
2,4,6-triheptylphenol
CID 139692303
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-4-pentyl-6-propylphenol
CID 66878895
1,3,5-tris-decyl-2-ethenylbenzene
CID 152557926
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2,3-tridodecylbenzene?
The IUPAC name of 5-butyl-1,2,3-tridodecylbenzene (CID 91450595) is 5-butyl-1,2,3-tridodecylbenzene.
What is the SMILES notation for 5-butyl-1,2,3-tridodecylbenzene?
The canonical SMILES for 5-butyl-1,2,3-tridodecylbenzene is CCCCCCCCCCCCc1cc(CCCC)cc(CCCCCCCCCCCC)c1CCCCCCCCCCCC.
What is the InChIKey of 5-butyl-1,2,3-tridodecylbenzene?
The InChIKey is OAJJBKVSJIGMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86/c1-5-9-13-16-19-22-25-28-31-34-38-44-41-43(37-12-8-4)42-45(39-35-32-29-26-23-20-17-14-10-6-2)46(44)40-36-33-30-27-24-21-18-15-11-7-3/h41-42H,5-40H2,1-4H3.
What are the key properties of 5-butyl-1,2,3-tridodecylbenzene?
5-butyl-1,2,3-tridodecylbenzene has a molecular weight of 639.19 g/mol, XLogP of 16.42, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2,3-tridodecylbenzene is sourced from PubChem (CID 91450595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).