ethyl 8-bromo-5-phenylocta-2,7-dienoate

C16H19BrO2 — CID 142678545

IUPACethyl 8-bromo-5-phenylocta-2,7-dienoate
SMILESCCOC(=O)C=CCC(CC=CBr)c1ccccc1
InChIInChI=1S/C16H19BrO2/c1-2-19-16(18)12-6-10-15(11-7-13-17)14-8-4-3-5-9-14/h3-9,12-13,15H,2,10-11H2,1H3
InChIKeyVFJWYTUGUJRBRH-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.58
Rot. Bonds7

About ethyl 8-bromo-5-phenylocta-2,7-dienoate

ethyl 8-bromo-5-phenylocta-2,7-dienoate (PubChem CID 142678545) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is ethyl 8-bromo-5-phenylocta-2,7-dienoate.

Molecular Properties

Compound Nameethyl 8-bromo-5-phenylocta-2,7-dienoate
PubChem CID142678545
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Nameethyl 8-bromo-5-phenylocta-2,7-dienoate
SMILESCCOC(=O)C=CCC(CC=CBr)c1ccccc1
InChIInChI=1S/C16H19BrO2/c1-2-19-16(18)12-6-10-15(11-7-13-17)14-8-4-3-5-9-14/h3-9,12-13,15H,2,10-11H2,1H3
InChIKeyVFJWYTUGUJRBRH-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-5-phenylocta-2,7-dienoate?
The IUPAC name of ethyl 8-bromo-5-phenylocta-2,7-dienoate (CID 142678545) is ethyl 8-bromo-5-phenylocta-2,7-dienoate.
What is the SMILES notation for ethyl 8-bromo-5-phenylocta-2,7-dienoate?
The canonical SMILES for ethyl 8-bromo-5-phenylocta-2,7-dienoate is CCOC(=O)C=CCC(CC=CBr)c1ccccc1.
What is the InChIKey of ethyl 8-bromo-5-phenylocta-2,7-dienoate?
The InChIKey is VFJWYTUGUJRBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-2-19-16(18)12-6-10-15(11-7-13-17)14-8-4-3-5-9-14/h3-9,12-13,15H,2,10-11H2,1H3.
What are the key properties of ethyl 8-bromo-5-phenylocta-2,7-dienoate?
ethyl 8-bromo-5-phenylocta-2,7-dienoate has a molecular weight of 323.23 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-5-phenylocta-2,7-dienoate is sourced from PubChem (CID 142678545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).