2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene

C17H27Br — CID 82987727

IUPAC2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene
SMILESCCCC(CCC)C(Br)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27Br/c1-6-8-15(9-7-2)17(18)16-13(4)10-12(3)11-14(16)5/h10-11,15,17H,6-9H2,1-5H3
InChIKeyWSUUKCMYWIWWGH-UHFFFAOYSA-N
MW311.31 g/mol
LogP6.26
Rot. Bonds6

About 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene

2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene (PubChem CID 82987727) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene
PubChem CID82987727
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene
SMILESCCCC(CCC)C(Br)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H27Br/c1-6-8-15(9-7-2)17(18)16-13(4)10-12(3)11-14(16)5/h10-11,15,17H,6-9H2,1-5H3
InChIKeyWSUUKCMYWIWWGH-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 10695
CID 10695
CID 6992
CID 6992
CID 7269
CID 7269
CID 22570
CID 22570
CID 528708
CID 528708
CID 74448
CID 74448
CID 84398
CID 84398
CID 12784
CID 12784
CID 10098570
CID 10098570
CID 5316074
CID 5316074
CID 93022
CID 93022
CID 21259
CID 21259

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene (CID 82987727) is 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene is CCCC(CCC)C(Br)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene?
The InChIKey is WSUUKCMYWIWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-6-8-15(9-7-2)17(18)16-13(4)10-12(3)11-14(16)5/h10-11,15,17H,6-9H2,1-5H3.
What are the key properties of 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene?
2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene has a molecular weight of 311.31 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 82987727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).