ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate

C16H21BrO2 — CID 171078750

IUPACethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
SMILESC=CCCC(Br)c1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C16H21BrO2/c1-3-5-9-15(17)14-8-6-7-13(12-14)10-11-16(18)19-4-2/h3,6-8,12,15H,1,4-5,9-11H2,2H3
InChIKeyOAZVJPMMQUKZLV-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.58
Rot. Bonds8

About ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate

ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate (PubChem CID 171078750) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
PubChem CID171078750
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Nameethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
SMILESC=CCCC(Br)c1cccc(CCC(=O)OCC)c1
InChIInChI=1S/C16H21BrO2/c1-3-5-9-15(17)14-8-6-7-13(12-14)10-11-16(18)19-4-2/h3,6-8,12,15H,1,4-5,9-11H2,2H3
InChIKeyOAZVJPMMQUKZLV-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate (CID 171078750) is ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate is C=CCCC(Br)c1cccc(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate?
The InChIKey is OAZVJPMMQUKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-5-9-15(17)14-8-6-7-13(12-14)10-11-16(18)19-4-2/h3,6-8,12,15H,1,4-5,9-11H2,2H3.
What are the key properties of ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate?
ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate has a molecular weight of 325.25 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate is sourced from PubChem (CID 171078750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).