5-bromopentyl 4-methoxybenzoate

C13H17BrO3 — CID 164687331

IUPAC5-bromopentyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCCBr)cc1
InChIInChI=1S/C13H17BrO3/c1-16-12-7-5-11(6-8-12)13(15)17-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3
InChIKeyZXIYYVSEPNFIGN-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.42
Rot. Bonds7

About 5-bromopentyl 4-methoxybenzoate

5-bromopentyl 4-methoxybenzoate (PubChem CID 164687331) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 5-bromopentyl 4-methoxybenzoate.

Molecular Properties

Compound Name5-bromopentyl 4-methoxybenzoate
PubChem CID164687331
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name5-bromopentyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCCBr)cc1
InChIInChI=1S/C13H17BrO3/c1-16-12-7-5-11(6-8-12)13(15)17-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3
InChIKeyZXIYYVSEPNFIGN-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.42
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

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
icosyl 4-methoxybenzoate
CID 71438594
7-bromoheptyl 4-decoxybenzoate
CID 176548793
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
11-bromoundecyl 4-cyanobenzoate
CID 56605379
5-bromopentyl 4-ethenylbenzoate
CID 54019940
3-azidopropyl 4-methoxybenzoate
CID 11447680
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl 4-methoxybenzoate?
The IUPAC name of 5-bromopentyl 4-methoxybenzoate (CID 164687331) is 5-bromopentyl 4-methoxybenzoate.
What is the SMILES notation for 5-bromopentyl 4-methoxybenzoate?
The canonical SMILES for 5-bromopentyl 4-methoxybenzoate is COc1ccc(C(=O)OCCCCCBr)cc1.
What is the InChIKey of 5-bromopentyl 4-methoxybenzoate?
The InChIKey is ZXIYYVSEPNFIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-16-12-7-5-11(6-8-12)13(15)17-10-4-2-3-9-14/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 5-bromopentyl 4-methoxybenzoate?
5-bromopentyl 4-methoxybenzoate has a molecular weight of 301.18 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl 4-methoxybenzoate is sourced from PubChem (CID 164687331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).