1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone

C21H31BrO3 — CID 23246211

IUPAC1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone
SMILESC=CCOc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O
InChIInChI=1S/C21H31BrO3/c1-6-13-25-19-15-17(14-18(24-5)20(19)16(2)23)21(3,4)11-9-7-8-10-12-22/h6,14-15H,1,7-13H2,2-5H3
InChIKeyXLRNXFVOKLWPOO-UHFFFAOYSA-N
MW411.38 g/mol
LogP6.09
Rot. Bonds12

About 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone

1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone (PubChem CID 23246211) has the molecular formula C21H31BrO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone
PubChem CID23246211
Molecular FormulaC21H31BrO3
Molecular Weight411.38 g/mol
Exact Mass410.15
IUPAC Name1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone
SMILESC=CCOc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O
InChIInChI=1S/C21H31BrO3/c1-6-13-25-19-15-17(14-18(24-5)20(19)16(2)23)21(3,4)11-9-7-8-10-12-22/h6,14-15H,1,7-13H2,2-5H3
InChIKeyXLRNXFVOKLWPOO-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 56.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dimethoxyphenyl]ethanone
CID 23246210
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
1-(4-tert-butyl-2,6-dimethoxyphenyl)ethanone
CID 67914983
1-(2-hydroxy-4-iodo-6-prop-2-enoxyphenyl)ethanone
CID 155158282
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559
1-(2-acetyl-5-hydroxy-6-methyl-3-prop-2-enoxyphenyl)ethanone
CID 58521102
(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
CID 67347655
(E)-10-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[2-hydroxy-4-(2-methyloctan-2-yl)-6-prop-2-enoxyphenyl]-7-methyldec-6-en-8-yn-1-one
CID 10745881
3-[(3-methoxy-4-prop-2-enoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249472
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 25133926
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone?
The IUPAC name of 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone (CID 23246211) is 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone is C=CCOc1cc(C(C)(C)CCCCCCBr)cc(OC)c1C(C)=O.
What is the InChIKey of 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone?
The InChIKey is XLRNXFVOKLWPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO3/c1-6-13-25-19-15-17(14-18(24-5)20(19)16(2)23)21(3,4)11-9-7-8-10-12-22/h6,14-15H,1,7-13H2,2-5H3.
What are the key properties of 1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone?
1-[4-(8-bromo-2-methyloctan-2-yl)-2-methoxy-6-prop-2-enoxyphenyl]ethanone has a molecular weight of 411.38 g/mol, XLogP of 6.09, 12 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-methoxy-6-prop-2-enoxyphenyl]ethanone is sourced from PubChem (CID 23246211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).