4-(3-methylphenoxy)butanoyl bromide

C11H13BrO2 — CID 21330549

IUPAC4-(3-methylphenoxy)butanoyl bromide
SMILESCc1cccc(OCCCC(=O)Br)c1
InChIInChI=1S/C11H13BrO2/c1-9-4-2-5-10(8-9)14-7-3-6-11(12)13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOCFAQPCFDHNVMO-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.08
Rot. Bonds5

About 4-(3-methylphenoxy)butanoyl bromide

4-(3-methylphenoxy)butanoyl bromide (PubChem CID 21330549) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-(3-methylphenoxy)butanoyl bromide.

Molecular Properties

Compound Name4-(3-methylphenoxy)butanoyl bromide
PubChem CID21330549
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name4-(3-methylphenoxy)butanoyl bromide
SMILESCc1cccc(OCCCC(=O)Br)c1
InChIInChI=1S/C11H13BrO2/c1-9-4-2-5-10(8-9)14-7-3-6-11(12)13/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOCFAQPCFDHNVMO-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
N,N-bis(2-hydroxyethyl)-4-(3-methylphenoxy)butanamide
CID 60653323
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
4-(3-methylphenoxy)butoxyphosphane;hydrobromide
CID 174049050
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)butanoyl bromide?
The IUPAC name of 4-(3-methylphenoxy)butanoyl bromide (CID 21330549) is 4-(3-methylphenoxy)butanoyl bromide.
What is the SMILES notation for 4-(3-methylphenoxy)butanoyl bromide?
The canonical SMILES for 4-(3-methylphenoxy)butanoyl bromide is Cc1cccc(OCCCC(=O)Br)c1.
What is the InChIKey of 4-(3-methylphenoxy)butanoyl bromide?
The InChIKey is OCFAQPCFDHNVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-9-4-2-5-10(8-9)14-7-3-6-11(12)13/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 4-(3-methylphenoxy)butanoyl bromide?
4-(3-methylphenoxy)butanoyl bromide has a molecular weight of 257.13 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)butanoyl bromide is sourced from PubChem (CID 21330549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).