methyl 4-(6-bromohexanoyl)-3-methylbenzoate

C15H19BrO3 — CID 146011228

IUPACmethyl 4-(6-bromohexanoyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)CCCCCBr)c(C)c1
InChIInChI=1S/C15H19BrO3/c1-11-10-12(15(18)19-2)7-8-13(11)14(17)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNLDHEBWXVOFDNO-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.92
Rot. Bonds7

About methyl 4-(6-bromohexanoyl)-3-methylbenzoate

methyl 4-(6-bromohexanoyl)-3-methylbenzoate (PubChem CID 146011228) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 4-(6-bromohexanoyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(6-bromohexanoyl)-3-methylbenzoate
PubChem CID146011228
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Namemethyl 4-(6-bromohexanoyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)CCCCCBr)c(C)c1
InChIInChI=1S/C15H19BrO3/c1-11-10-12(15(18)19-2)7-8-13(11)14(17)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNLDHEBWXVOFDNO-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.92
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

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methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
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methyl 4-(4-bromobutanoyl)benzoate
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methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
methyl 3-(2-bromoacetyl)-4-methylbenzoate
CID 90021973
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromohexanoyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(6-bromohexanoyl)-3-methylbenzoate (CID 146011228) is methyl 4-(6-bromohexanoyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(6-bromohexanoyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(6-bromohexanoyl)-3-methylbenzoate is COC(=O)c1ccc(C(=O)CCCCCBr)c(C)c1.
What is the InChIKey of methyl 4-(6-bromohexanoyl)-3-methylbenzoate?
The InChIKey is NLDHEBWXVOFDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-11-10-12(15(18)19-2)7-8-13(11)14(17)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of methyl 4-(6-bromohexanoyl)-3-methylbenzoate?
methyl 4-(6-bromohexanoyl)-3-methylbenzoate has a molecular weight of 327.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromohexanoyl)-3-methylbenzoate is sourced from PubChem (CID 146011228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).