2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C22H37Br — CID 143742441

IUPAC2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESBrC1CCC(C2CCC3CC(C4CCCCC4)CCC3C2)CC1
InChIInChI=1S/C22H37Br/c23-22-12-10-17(11-13-22)19-7-9-20-14-18(6-8-21(20)15-19)16-4-2-1-3-5-16/h16-22H,1-15H2
InChIKeyHMWOCJDJIQFWRR-UHFFFAOYSA-N
MW381.44 g/mol
LogP7.35
Rot. Bonds2

About 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 143742441) has the molecular formula C22H37Br and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID143742441
Molecular FormulaC22H37Br
Molecular Weight381.44 g/mol
Exact Mass380.21
IUPAC Name2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESBrC1CCC(C2CCC3CC(C4CCCCC4)CCC3C2)CC1
InChIInChI=1S/C22H37Br/c23-22-12-10-17(11-13-22)19-7-9-20-14-18(6-8-21(20)15-19)16-4-2-1-3-5-16/h16-22H,1-15H2
InChIKeyHMWOCJDJIQFWRR-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 57.35
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

(3-bromocyclopentyl)cycloheptane
CID 82925250
bicyclo[11.1.0]tetradecane
CID 90981498
bicyclo[21.1.0]tetracosane
CID 123789596
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
pentacyclo[11.9.0.03,11.05,9.015,21]docosane
CID 132819456
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
tricyclo[4.3.1.12,5]undecane
CID 13070377
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 143742441) is 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is BrC1CCC(C2CCC3CC(C4CCCCC4)CCC3C2)CC1.
What is the InChIKey of 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HMWOCJDJIQFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37Br/c23-22-12-10-17(11-13-22)19-7-9-20-14-18(6-8-21(20)15-19)16-4-2-1-3-5-16/h16-22H,1-15H2.
What are the key properties of 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 381.44 g/mol, XLogP of 7.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 143742441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).