ethyl 3-bromo-5-phenylpentanoate

C13H17BrO2 — CID 18918606

IUPACethyl 3-bromo-5-phenylpentanoate
SMILESCCOC(=O)CC(Br)CCc1ccccc1
InChIInChI=1S/C13H17BrO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyGFOSHTHRDIKNKU-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.34
Rot. Bonds6

About ethyl 3-bromo-5-phenylpentanoate

ethyl 3-bromo-5-phenylpentanoate (PubChem CID 18918606) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is ethyl 3-bromo-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-phenylpentanoate
PubChem CID18918606
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Nameethyl 3-bromo-5-phenylpentanoate
SMILESCCOC(=O)CC(Br)CCc1ccccc1
InChIInChI=1S/C13H17BrO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyGFOSHTHRDIKNKU-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
ethyl 3-(nitromethyl)-5-phenylpentanoate
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ethyl (2R)-2-hydroxy-4-phenylbutanoate
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ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
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ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
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ethyl 3-(4-phenylbutan-2-ylamino)propanoate
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ethyl 2-phenylacetate
CID 7590
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495
ethyl 3-morpholin-4-yl-5-phenylpentanoate
CID 64528218
ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate
CID 23642774
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-phenylpentanoate?
The IUPAC name of ethyl 3-bromo-5-phenylpentanoate (CID 18918606) is ethyl 3-bromo-5-phenylpentanoate.
What is the SMILES notation for ethyl 3-bromo-5-phenylpentanoate?
The canonical SMILES for ethyl 3-bromo-5-phenylpentanoate is CCOC(=O)CC(Br)CCc1ccccc1.
What is the InChIKey of ethyl 3-bromo-5-phenylpentanoate?
The InChIKey is GFOSHTHRDIKNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-2-16-13(15)10-12(14)9-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 3-bromo-5-phenylpentanoate?
ethyl 3-bromo-5-phenylpentanoate has a molecular weight of 285.18 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-phenylpentanoate is sourced from PubChem (CID 18918606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).