1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene

C20H31Br — CID 63437996

IUPAC1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)CCC2CCCCC2)c(C)c1C
InChIInChI=1S/C20H31Br/c1-13-14(2)16(4)20(17(5)15(13)3)19(21)12-11-18-9-7-6-8-10-18/h18-19H,6-12H2,1-5H3
InChIKeyHMCYUFLLXXAKFJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP7.03
Rot. Bonds4

About 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene

1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene (PubChem CID 63437996) has the molecular formula C20H31Br and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene
PubChem CID63437996
Molecular FormulaC20H31Br
Molecular Weight351.37 g/mol
Exact Mass350.16
IUPAC Name1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)CCC2CCCCC2)c(C)c1C
InChIInChI=1S/C20H31Br/c1-13-14(2)16(4)20(17(5)15(13)3)19(21)12-11-18-9-7-6-8-10-18/h18-19H,6-12H2,1-5H3
InChIKeyHMCYUFLLXXAKFJ-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 57.03
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

1-(1-chloro-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene
CID 63429879
2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63435242
1-(1-bromo-3-cyclohexylpropyl)-2,4-dimethylbenzene
CID 63438485
2-cycloheptyl-1-(2,3,4,5,6-pentamethylphenyl)ethanamine
CID 114457480
1-(1-bromo-3-cyclohexylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 66258438
(3-bromo-4-methoxybutyl)cyclohexane
CID 62318370
2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
CID 80531920
1-(1-bromo-3-cyclohexylpropyl)-2,4-difluorobenzene
CID 63441829
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63443780
1-cyclohexylhexan-3-amine
CID 43370456
5-(1-bromo-3-cyclopentylpropyl)-1,3-dimethylbenzimidazol-2-one
CID 63444229
1,5-dicyclohexylpentan-3-ol
CID 56981010

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene (CID 63437996) is 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Br)CCC2CCCCC2)c(C)c1C.
What is the InChIKey of 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene?
The InChIKey is HMCYUFLLXXAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Br/c1-13-14(2)16(4)20(17(5)15(13)3)19(21)12-11-18-9-7-6-8-10-18/h18-19H,6-12H2,1-5H3.
What are the key properties of 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene?
1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene has a molecular weight of 351.37 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63437996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).