5-phenylpent-1-en-3-yl 2-bromopropanoate

C14H17BrO2 — CID 139257461

IUPAC5-phenylpent-1-en-3-yl 2-bromopropanoate
SMILESC=CC(CCc1ccccc1)OC(=O)C(C)Br
InChIInChI=1S/C14H17BrO2/c1-3-13(17-14(16)11(2)15)10-9-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3
InChIKeyAQPRGXFRFKKEKV-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.50
Rot. Bonds6

About 5-phenylpent-1-en-3-yl 2-bromopropanoate

5-phenylpent-1-en-3-yl 2-bromopropanoate (PubChem CID 139257461) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 5-phenylpent-1-en-3-yl 2-bromopropanoate.

Molecular Properties

Compound Name5-phenylpent-1-en-3-yl 2-bromopropanoate
PubChem CID139257461
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name5-phenylpent-1-en-3-yl 2-bromopropanoate
SMILESC=CC(CCc1ccccc1)OC(=O)C(C)Br
InChIInChI=1S/C14H17BrO2/c1-3-13(17-14(16)11(2)15)10-9-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3
InChIKeyAQPRGXFRFKKEKV-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.50
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

5-phenylpent-1-en-3-yl 2-iodoacetate
CID 132521058
5-phenylpent-1-en-3-yl N-(4-methylphenyl)sulfonylcarbamate
CID 102001467
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(3S)-5-phenylpent-1-en-3-yl] 4-azidobutanoate
CID 134858093
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
acetyl 2-bromo-4-phenylbutanoate
CID 174462717
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
4-bromo-1-phenylpentan-3-one
CID 121216753
benzhydryl (2S)-2-bromopropanoate
CID 124603852
(1-chloro-3-phenylpropyl) prop-2-enoate
CID 174849887
ethyl 3-bromo-5-phenylpentanoate
CID 18918606

Frequently Asked Questions

What is the IUPAC name of 5-phenylpent-1-en-3-yl 2-bromopropanoate?
The IUPAC name of 5-phenylpent-1-en-3-yl 2-bromopropanoate (CID 139257461) is 5-phenylpent-1-en-3-yl 2-bromopropanoate.
What is the SMILES notation for 5-phenylpent-1-en-3-yl 2-bromopropanoate?
The canonical SMILES for 5-phenylpent-1-en-3-yl 2-bromopropanoate is C=CC(CCc1ccccc1)OC(=O)C(C)Br.
What is the InChIKey of 5-phenylpent-1-en-3-yl 2-bromopropanoate?
The InChIKey is AQPRGXFRFKKEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-3-13(17-14(16)11(2)15)10-9-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3.
What are the key properties of 5-phenylpent-1-en-3-yl 2-bromopropanoate?
5-phenylpent-1-en-3-yl 2-bromopropanoate has a molecular weight of 297.19 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpent-1-en-3-yl 2-bromopropanoate is sourced from PubChem (CID 139257461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).