1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene

C25H43Br — CID 70008844

IUPAC1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
SMILESCCCCCCCCCCCCCCCCc1c(CBr)ccc(C)c1C
InChIInChI=1S/C25H43Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(3)22(2)19-20-24(25)21-26/h19-20H,4-18,21H2,1-3H3
InChIKeyLPSFQKIGXHRZGQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP9.22
Rot. Bonds16

About 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene

1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene (PubChem CID 70008844) has the molecular formula C25H43Br and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
PubChem CID70008844
Molecular FormulaC25H43Br
Molecular Weight423.52 g/mol
Exact Mass422.25
IUPAC Name1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
SMILESCCCCCCCCCCCCCCCCc1c(CBr)ccc(C)c1C
InChIInChI=1S/C25H43Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(3)22(2)19-20-24(25)21-26/h19-20H,4-18,21H2,1-3H3
InChIKeyLPSFQKIGXHRZGQ-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
azane;(3,4-dimethyl-2-octylphenyl)methanol
CID 67252247
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
1-bromo-3,4-dimethyl-2-octylbenzene
CID 174984936
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
2,3-dimethyl-6-octylphenol
CID 141122420
1-(bromomethyl)-2-pentylbenzene
CID 19779718
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
1,2-dimethyl-3-octadecylbenzene;methanamine;hydrobromide
CID 174529891
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
2,3-dimethyl-6-tridecylbenzenesulfonic acid
CID 14205936

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene?
The IUPAC name of 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene (CID 70008844) is 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene is CCCCCCCCCCCCCCCCc1c(CBr)ccc(C)c1C.
What is the InChIKey of 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene?
The InChIKey is LPSFQKIGXHRZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43Br/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-23(3)22(2)19-20-24(25)21-26/h19-20H,4-18,21H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene?
1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene has a molecular weight of 423.52 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene is sourced from PubChem (CID 70008844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).