2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one

C22H33BrO3 — CID 10906007

IUPAC2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one
SMILESCOc1c(C(C)C)cc(CCC2C(=O)CCCC2(C)C)c(CBr)c1OC
InChIInChI=1S/C22H33BrO3/c1-14(2)16-12-15(17(13-23)21(26-6)20(16)25-5)9-10-18-19(24)8-7-11-22(18,3)4/h12,14,18H,7-11,13H2,1-6H3
InChIKeyAQIIOGXCTQMDNE-UHFFFAOYSA-N
MW425.41 g/mol
LogP6.05
Rot. Bonds7

About 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one

2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one (PubChem CID 10906007) has the molecular formula C22H33BrO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one
PubChem CID10906007
Molecular FormulaC22H33BrO3
Molecular Weight425.41 g/mol
Exact Mass424.16
IUPAC Name2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one
SMILESCOc1c(C(C)C)cc(CCC2C(=O)CCCC2(C)C)c(CBr)c1OC
InChIInChI=1S/C22H33BrO3/c1-14(2)16-12-15(17(13-23)21(26-6)20(16)25-5)9-10-18-19(24)8-7-11-22(18,3)4/h12,14,18H,7-11,13H2,1-6H3
InChIKeyAQIIOGXCTQMDNE-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one?
The IUPAC name of 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one (CID 10906007) is 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one is COc1c(C(C)C)cc(CCC2C(=O)CCCC2(C)C)c(CBr)c1OC.
What is the InChIKey of 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one?
The InChIKey is AQIIOGXCTQMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO3/c1-14(2)16-12-15(17(13-23)21(26-6)20(16)25-5)9-10-18-19(24)8-7-11-22(18,3)4/h12,14,18H,7-11,13H2,1-6H3.
What are the key properties of 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one?
2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one has a molecular weight of 425.41 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(bromomethyl)-3,4-dimethoxy-5-propan-2-ylphenyl]ethyl]-3,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 10906007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).