5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

C17H23BrO2 — CID 10337245

IUPAC5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
SMILESC=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C17H23BrO2/c1-11-6-5-7-17(2,3)13(11)8-12-9-16(20-4)14(18)10-15(12)19/h9-10,13,19H,1,5-8H2,2-4H3/t13-/m1/s1
InChIKeyNHOGRLKDZYGUSJ-CYBMUJFWSA-N
MW339.27 g/mol
LogP5.09
Rot. Bonds3

About 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol (PubChem CID 10337245) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
PubChem CID10337245
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
SMILESC=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIInChI=1S/C17H23BrO2/c1-11-6-5-7-17(2,3)13(11)8-12-9-16(20-4)14(18)10-15(12)19/h9-10,13,19H,1,5-8H2,2-4H3/t13-/m1/s1
InChIKeyNHOGRLKDZYGUSJ-CYBMUJFWSA-N
XLogP5.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The IUPAC name of 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol (CID 10337245) is 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol.
What is the SMILES notation for 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The canonical SMILES for 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol is C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O.
What is the InChIKey of 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
The InChIKey is NHOGRLKDZYGUSJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-11-6-5-7-17(2,3)13(11)8-12-9-16(20-4)14(18)10-15(12)19/h9-10,13,19H,1,5-8H2,2-4H3/t13-/m1/s1.
What are the key properties of 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol?
5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol has a molecular weight of 339.27 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol is sourced from PubChem (CID 10337245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).