2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene

C17H23BrO — CID 10358807

IUPAC2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
SMILESC=C1CCCC(C)(C)C1Cc1ccc(OC)cc1Br
InChIInChI=1S/C17H23BrO/c1-12-6-5-9-17(2,3)15(12)10-13-7-8-14(19-4)11-16(13)18/h7-8,11,15H,1,5-6,9-10H2,2-4H3
InChIKeyWXHMIUUTAVWXJH-UHFFFAOYSA-N
MW323.27 g/mol
LogP5.38
Rot. Bonds3

About 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene

2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene (PubChem CID 10358807) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
PubChem CID10358807
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene
SMILESC=C1CCCC(C)(C)C1Cc1ccc(OC)cc1Br
InChIInChI=1S/C17H23BrO/c1-12-6-5-9-17(2,3)15(12)10-13-7-8-14(19-4)11-16(13)18/h7-8,11,15H,1,5-6,9-10H2,2-4H3
InChIKeyWXHMIUUTAVWXJH-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
CID 10044571
cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
CID 10786066
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]-1,4-dimethoxybenzene
CID 5373274
(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205
(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
CID 146167128
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
CID 11551337
2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
2-(2-chloroethyl)-1,1-dimethyl-3-methylidenecyclohexane
CID 71402169
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
[2-(2-bromo-5-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethyl]hydrazine
CID 107194005
3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene?
The IUPAC name of 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene (CID 10358807) is 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene is C=C1CCCC(C)(C)C1Cc1ccc(OC)cc1Br.
What is the InChIKey of 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene?
The InChIKey is WXHMIUUTAVWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-12-6-5-9-17(2,3)15(12)10-13-7-8-14(19-4)11-16(13)18/h7-8,11,15H,1,5-6,9-10H2,2-4H3.
What are the key properties of 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene?
2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene has a molecular weight of 323.27 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 10358807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).