butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C20H22O3 — CID 68840842

IUPACbutyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCCCCOC(=O)C=Cc1ccccc1.c1cc2ccc1CO2
InChIInChI=1S/C13H16O2.C7H6O/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-3-7-4-2-6(1)5-8-7/h4-10H,2-3,11H2,1H3;1-4H,5H2
InChIKeyMCUJNNDFGSRKQG-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.62
Rot. Bonds5

About butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 68840842) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Namebutyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID68840842
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebutyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCCCCOC(=O)C=Cc1ccccc1.c1cc2ccc1CO2
InChIInChI=1S/C13H16O2.C7H6O/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-3-7-4-2-6(1)5-8-7/h4-10H,2-3,11H2,1H3;1-4H,5H2
InChIKeyMCUJNNDFGSRKQG-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
dibutyl but-2-enedioate;styrene
CID 70528436
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
CID 159086926
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335

Frequently Asked Questions

What is the IUPAC name of butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 68840842) is butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is CCCCOC(=O)C=Cc1ccccc1.c1cc2ccc1CO2.
What is the InChIKey of butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is MCUJNNDFGSRKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C7H6O/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-3-7-4-2-6(1)5-8-7/h4-10H,2-3,11H2,1H3;1-4H,5H2.
What are the key properties of butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 310.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-phenylprop-2-enoate;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 68840842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).