ethyl 5-(3-bromopropyl)-2-formylbenzoate

C13H15BrO3 — CID 134642883

IUPACethyl 5-(3-bromopropyl)-2-formylbenzoate
SMILESCCOC(=O)c1cc(CCCBr)ccc1C=O
InChIInChI=1S/C13H15BrO3/c1-2-17-13(16)12-8-10(4-3-7-14)5-6-11(12)9-15/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFTFJOKVXEYGQCT-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.00
Rot. Bonds6

About ethyl 5-(3-bromopropyl)-2-formylbenzoate

ethyl 5-(3-bromopropyl)-2-formylbenzoate (PubChem CID 134642883) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 5-(3-bromopropyl)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 5-(3-bromopropyl)-2-formylbenzoate
PubChem CID134642883
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 5-(3-bromopropyl)-2-formylbenzoate
SMILESCCOC(=O)c1cc(CCCBr)ccc1C=O
InChIInChI=1S/C13H15BrO3/c1-2-17-13(16)12-8-10(4-3-7-14)5-6-11(12)9-15/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFTFJOKVXEYGQCT-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromopropyl)-2-formylbenzoate?
The IUPAC name of ethyl 5-(3-bromopropyl)-2-formylbenzoate (CID 134642883) is ethyl 5-(3-bromopropyl)-2-formylbenzoate.
What is the SMILES notation for ethyl 5-(3-bromopropyl)-2-formylbenzoate?
The canonical SMILES for ethyl 5-(3-bromopropyl)-2-formylbenzoate is CCOC(=O)c1cc(CCCBr)ccc1C=O.
What is the InChIKey of ethyl 5-(3-bromopropyl)-2-formylbenzoate?
The InChIKey is FTFJOKVXEYGQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-17-13(16)12-8-10(4-3-7-14)5-6-11(12)9-15/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of ethyl 5-(3-bromopropyl)-2-formylbenzoate?
ethyl 5-(3-bromopropyl)-2-formylbenzoate has a molecular weight of 299.16 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromopropyl)-2-formylbenzoate is sourced from PubChem (CID 134642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).