1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone

C19H29BrO3 — CID 23246210

IUPAC1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O
InChIInChI=1S/C19H29BrO3/c1-14(21)18-16(22-4)12-15(13-17(18)23-5)19(2,3)10-8-6-7-9-11-20/h12-13H,6-11H2,1-5H3
InChIKeyQABXTCRPKIJZBF-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.53
Rot. Bonds10

About 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone

1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone (PubChem CID 23246210) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
PubChem CID23246210
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O
InChIInChI=1S/C19H29BrO3/c1-14(21)18-16(22-4)12-15(13-17(18)23-5)19(2,3)10-8-6-7-9-11-20/h12-13H,6-11H2,1-5H3
InChIKeyQABXTCRPKIJZBF-UHFFFAOYSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone
CID 23246211
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1,3-dimethoxy-2-methyl-5-(2-methyloctan-2-yl)benzene;2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 158539541
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
CID 66937738
[(2R)-3,3-dimethylundecan-2-yl] 4-acetyl-2,3,6-trimethoxybenzoate
CID 162959801
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
CID 138977904
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone?
The IUPAC name of 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone (CID 23246210) is 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone is COc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O.
What is the InChIKey of 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone?
The InChIKey is QABXTCRPKIJZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-14(21)18-16(22-4)12-15(13-17(18)23-5)19(2,3)10-8-6-7-9-11-20/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone?
1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone has a molecular weight of 385.34 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone is sourced from PubChem (CID 23246210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).