octyl 4-bromobenzoate

C15H21BrO2 — CID 603254

IUPACoctyl 4-bromobenzoate
SMILESCCCCCCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3
InChIKeyJMZKKFISEYFTNA-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.97
Rot. Bonds8

About octyl 4-bromobenzoate

octyl 4-bromobenzoate (PubChem CID 603254) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is octyl 4-bromobenzoate.

Molecular Properties

Compound Nameoctyl 4-bromobenzoate
PubChem CID603254
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Nameoctyl 4-bromobenzoate
SMILESCCCCCCCCOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3
InChIKeyJMZKKFISEYFTNA-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 4-bromobenzoate?
The IUPAC name of octyl 4-bromobenzoate (CID 603254) is octyl 4-bromobenzoate.
What is the SMILES notation for octyl 4-bromobenzoate?
The canonical SMILES for octyl 4-bromobenzoate is CCCCCCCCOC(=O)c1ccc(Br)cc1.
What is the InChIKey of octyl 4-bromobenzoate?
The InChIKey is JMZKKFISEYFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3.
What are the key properties of octyl 4-bromobenzoate?
octyl 4-bromobenzoate has a molecular weight of 313.23 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-bromobenzoate is sourced from PubChem (CID 603254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).