1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene

C19H31Br — CID 146636965

IUPAC1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
SMILESCCCCCCC(C)(CCCC)c1c(C)cccc1Br
InChIInChI=1S/C19H31Br/c1-5-7-9-10-15-19(4,14-8-6-2)18-16(3)12-11-13-17(18)20/h11-13H,5-10,14-15H2,1-4H3
InChIKeyHFIWZEJZBLLCCT-UHFFFAOYSA-N
MW339.36 g/mol
LogP7.18
Rot. Bonds9

About 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene

1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene (PubChem CID 146636965) has the molecular formula C19H31Br and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene.

Molecular Properties

Compound Name1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
PubChem CID146636965
Molecular FormulaC19H31Br
Molecular Weight339.36 g/mol
Exact Mass338.16
IUPAC Name1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
SMILESCCCCCCC(C)(CCCC)c1c(C)cccc1Br
InChIInChI=1S/C19H31Br/c1-5-7-9-10-15-19(4,14-8-6-2)18-16(3)12-11-13-17(18)20/h11-13H,5-10,14-15H2,1-4H3
InChIKeyHFIWZEJZBLLCCT-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 57.18
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-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746
2,4-dibromo-1-(5-methyldecan-5-yl)benzene
CID 134536089
2-(2-bromophenyl)octan-2-ol
CID 65145246
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
2-bromo-3-(5-methyldodecan-5-yl)-1H-pyrrole
CID 146376830
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
1-(2-chlorododecan-2-yl)-2-methylbenzene
CID 140998406
hexane;1,2,3-trimethylbenzene
CID 159405289
2-fluoro-6-(5-methyldodecan-5-yl)pyridine
CID 138690442
2,6-dibromo-N-decylaniline
CID 107599083
1,3,5-trimethyl-2-(6-methyldodecan-6-yl)pyrrole
CID 146376804

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene?
The IUPAC name of 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene (CID 146636965) is 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene.
What is the SMILES notation for 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene?
The canonical SMILES for 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene is CCCCCCC(C)(CCCC)c1c(C)cccc1Br.
What is the InChIKey of 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene?
The InChIKey is HFIWZEJZBLLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Br/c1-5-7-9-10-15-19(4,14-8-6-2)18-16(3)12-11-13-17(18)20/h11-13H,5-10,14-15H2,1-4H3.
What are the key properties of 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene?
1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene has a molecular weight of 339.36 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene is sourced from PubChem (CID 146636965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).