[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate

C15H15BrO2 — CID 144668976

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
SMILESC=C/C=C(\C=C)COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C15H15BrO2/c1-3-8-12(4-2)11-18-15(17)14(16)13-9-6-5-7-10-13/h3-10,14H,1-2,11H2/b12-8+
InChIKeyVVLMIRYSHJLNRN-XYOKQWHBSA-N
MW307.19 g/mol
LogP3.96
Rot. Bonds6

About [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate

[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate (PubChem CID 144668976) has the molecular formula C15H15BrO2 and a molecular weight of 307.19 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
PubChem CID144668976
Molecular FormulaC15H15BrO2
Molecular Weight307.19 g/mol
Exact Mass306.03
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
SMILESC=C/C=C(\C=C)COC(=O)C(Br)c1ccccc1
InChIInChI=1S/C15H15BrO2/c1-3-8-12(4-2)11-18-15(17)14(16)13-9-6-5-7-10-13/h3-10,14H,1-2,11H2/b12-8+
InChIKeyVVLMIRYSHJLNRN-XYOKQWHBSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
1-O-benzyl 3-O-[(2E)-2-ethenylpenta-2,4-dienyl] propanedioate
CID 143213528
(4Z)-4-ethenyl-1-phenylhepta-4,6-dien-1-ol
CID 142924342
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
[(5Z)-5-ethenyl-2-phenylocta-5,7-dien-3-yl]benzene
CID 144577995
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(4-tert-butylphenyl)-2-hydroxypropanoate
CID 145191994
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835
2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
CID 110193125
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate (CID 144668976) is [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate is C=C/C=C(\C=C)COC(=O)C(Br)c1ccccc1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate?
The InChIKey is VVLMIRYSHJLNRN-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15BrO2/c1-3-8-12(4-2)11-18-15(17)14(16)13-9-6-5-7-10-13/h3-10,14H,1-2,11H2/b12-8+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate?
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate has a molecular weight of 307.19 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate is sourced from PubChem (CID 144668976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).