1-bromo-3,4-dimethyl-2-octylbenzene

C16H25Br — CID 174984936

IUPAC1-bromo-3,4-dimethyl-2-octylbenzene
SMILESCCCCCCCCc1c(Br)ccc(C)c1C
InChIInChI=1S/C16H25Br/c1-4-5-6-7-8-9-10-15-14(3)13(2)11-12-16(15)17/h11-12H,4-10H2,1-3H3
InChIKeyNIFQGDCWJVROQJ-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.97
Rot. Bonds7

About 1-bromo-3,4-dimethyl-2-octylbenzene

1-bromo-3,4-dimethyl-2-octylbenzene (PubChem CID 174984936) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-bromo-3,4-dimethyl-2-octylbenzene.

Molecular Properties

Compound Name1-bromo-3,4-dimethyl-2-octylbenzene
PubChem CID174984936
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-bromo-3,4-dimethyl-2-octylbenzene
SMILESCCCCCCCCc1c(Br)ccc(C)c1C
InChIInChI=1S/C16H25Br/c1-4-5-6-7-8-9-10-15-14(3)13(2)11-12-16(15)17/h11-12H,4-10H2,1-3H3
InChIKeyNIFQGDCWJVROQJ-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.97
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-dimethyl-3,4-dioctylbenzene
CID 175311687
1-(bromomethyl)-2-hexadecyl-3,4-dimethylbenzene
CID 70008844
1-bromo-2-ethyl-3,4-dimethylbenzene
CID 141218396
3-bromo-6-methyl-2-pentadecylbenzoic acid
CID 59154457
azane;(3,4-dimethyl-2-octylphenyl)methanol
CID 67252247
azane;1-(chloromethyl)-3,4-dimethyl-2-octylbenzene
CID 66778817
4-bromo-3-methyl-2-pentylaniline
CID 70568327
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
sodium 2-dodecyl-3,4-dimethylbenzenesulfonate
CID 23707138
calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
2,4-dimethyl-3-pentylaniline
CID 68571869
2,3-dimethyl-6-octylphenol
CID 141122420

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dimethyl-2-octylbenzene?
The IUPAC name of 1-bromo-3,4-dimethyl-2-octylbenzene (CID 174984936) is 1-bromo-3,4-dimethyl-2-octylbenzene.
What is the SMILES notation for 1-bromo-3,4-dimethyl-2-octylbenzene?
The canonical SMILES for 1-bromo-3,4-dimethyl-2-octylbenzene is CCCCCCCCc1c(Br)ccc(C)c1C.
What is the InChIKey of 1-bromo-3,4-dimethyl-2-octylbenzene?
The InChIKey is NIFQGDCWJVROQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-4-5-6-7-8-9-10-15-14(3)13(2)11-12-16(15)17/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-bromo-3,4-dimethyl-2-octylbenzene?
1-bromo-3,4-dimethyl-2-octylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dimethyl-2-octylbenzene is sourced from PubChem (CID 174984936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).