2-butyl-1-octyl-3-propylbenzene

C21H36 — CID 141216645

IUPAC2-butyl-1-octyl-3-propylbenzene
SMILESCCCCCCCCc1cccc(CCC)c1CCCC
InChIInChI=1S/C21H36/c1-4-7-9-10-11-12-15-20-17-13-16-19(14-6-3)21(20)18-8-5-2/h13,16-17H,4-12,14-15,18H2,1-3H3
InChIKeyQBJVNXGBURFMJQ-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.88
Rot. Bonds12

About 2-butyl-1-octyl-3-propylbenzene

2-butyl-1-octyl-3-propylbenzene (PubChem CID 141216645) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 2-butyl-1-octyl-3-propylbenzene.

Molecular Properties

Compound Name2-butyl-1-octyl-3-propylbenzene
PubChem CID141216645
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name2-butyl-1-octyl-3-propylbenzene
SMILESCCCCCCCCc1cccc(CCC)c1CCCC
InChIInChI=1S/C21H36/c1-4-7-9-10-11-12-15-20-17-13-16-19(14-6-3)21(20)18-8-5-2/h13,16-17H,4-12,14-15,18H2,1-3H3
InChIKeyQBJVNXGBURFMJQ-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.88
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-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dihexyl-3-methylbenzene
CID 15920121
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
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-octyl-3-propylbenzene?
The IUPAC name of 2-butyl-1-octyl-3-propylbenzene (CID 141216645) is 2-butyl-1-octyl-3-propylbenzene.
What is the SMILES notation for 2-butyl-1-octyl-3-propylbenzene?
The canonical SMILES for 2-butyl-1-octyl-3-propylbenzene is CCCCCCCCc1cccc(CCC)c1CCCC.
What is the InChIKey of 2-butyl-1-octyl-3-propylbenzene?
The InChIKey is QBJVNXGBURFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-4-7-9-10-11-12-15-20-17-13-16-19(14-6-3)21(20)18-8-5-2/h13,16-17H,4-12,14-15,18H2,1-3H3.
What are the key properties of 2-butyl-1-octyl-3-propylbenzene?
2-butyl-1-octyl-3-propylbenzene has a molecular weight of 288.52 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-octyl-3-propylbenzene is sourced from PubChem (CID 141216645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).