ethenyl acetate;ethenyl 3-bromobenzoate

C13H13BrO4 — CID 162047288

IUPACethenyl acetate;ethenyl 3-bromobenzoate
SMILESC=COC(=O)c1cccc(Br)c1.C=COC(C)=O
InChIInChI=1S/C9H7BrO2.C4H6O2/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3
InChIKeyYYBHZGSONQYYNA-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.44
Rot. Bonds3

About ethenyl acetate;ethenyl 3-bromobenzoate

ethenyl acetate;ethenyl 3-bromobenzoate (PubChem CID 162047288) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is ethenyl acetate;ethenyl 3-bromobenzoate.

Molecular Properties

Compound Nameethenyl acetate;ethenyl 3-bromobenzoate
PubChem CID162047288
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Nameethenyl acetate;ethenyl 3-bromobenzoate
SMILESC=COC(=O)c1cccc(Br)c1.C=COC(C)=O
InChIInChI=1S/C9H7BrO2.C4H6O2/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3
InChIKeyYYBHZGSONQYYNA-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;ethenyl 3-bromobenzoate?
The IUPAC name of ethenyl acetate;ethenyl 3-bromobenzoate (CID 162047288) is ethenyl acetate;ethenyl 3-bromobenzoate.
What is the SMILES notation for ethenyl acetate;ethenyl 3-bromobenzoate?
The canonical SMILES for ethenyl acetate;ethenyl 3-bromobenzoate is C=COC(=O)c1cccc(Br)c1.C=COC(C)=O.
What is the InChIKey of ethenyl acetate;ethenyl 3-bromobenzoate?
The InChIKey is YYBHZGSONQYYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2.C4H6O2/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-3-6-4(2)5/h2-6H,1H2;3H,1H2,2H3.
What are the key properties of ethenyl acetate;ethenyl 3-bromobenzoate?
ethenyl acetate;ethenyl 3-bromobenzoate has a molecular weight of 313.15 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;ethenyl 3-bromobenzoate is sourced from PubChem (CID 162047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).