11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one

C19H29BrO2 — CID 102469746

IUPAC11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
SMILESCOc1ccc(C(=O)CCCCCCCCCCBr)cc1C
InChIInChI=1S/C19H29BrO2/c1-16-15-17(12-13-19(16)22-2)18(21)11-9-7-5-3-4-6-8-10-14-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyTXRNCDUTYNQFQM-UHFFFAOYSA-N
MW369.34 g/mol
LogP6.09
Rot. Bonds12

About 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one

11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one (PubChem CID 102469746) has the molecular formula C19H29BrO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one.

Molecular Properties

Compound Name11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
PubChem CID102469746
Molecular FormulaC19H29BrO2
Molecular Weight369.34 g/mol
Exact Mass368.14
IUPAC Name11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
SMILESCOc1ccc(C(=O)CCCCCCCCCCBr)cc1C
InChIInChI=1S/C19H29BrO2/c1-16-15-17(12-13-19(16)22-2)18(21)11-9-7-5-3-4-6-8-10-14-20/h12-13,15H,3-11,14H2,1-2H3
InChIKeyTXRNCDUTYNQFQM-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
N-ethyl-4-(4-methoxy-3-methylphenyl)-4-oxobutanamide
CID 94268012
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
2-(dimethylamino)-1-(4-methoxy-3-methylphenyl)ethanone
CID 82077457
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341

Frequently Asked Questions

What is the IUPAC name of 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one?
The IUPAC name of 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one (CID 102469746) is 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one.
What is the SMILES notation for 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one?
The canonical SMILES for 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one is COc1ccc(C(=O)CCCCCCCCCCBr)cc1C.
What is the InChIKey of 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one?
The InChIKey is TXRNCDUTYNQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO2/c1-16-15-17(12-13-19(16)22-2)18(21)11-9-7-5-3-4-6-8-10-14-20/h12-13,15H,3-11,14H2,1-2H3.
What are the key properties of 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one?
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one has a molecular weight of 369.34 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one is sourced from PubChem (CID 102469746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).