(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate

C14H16O4 — CID 58091840

IUPAC(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
SMILESC=CCOOC(COC(=O)C=C)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-10-17-18-13(11-16-14(15)4-2)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2
InChIKeyCSAIBDQHORPIHH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.59
Rot. Bonds8

About (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate

(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate (PubChem CID 58091840) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
PubChem CID58091840
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate
SMILESC=CCOOC(COC(=O)C=C)c1ccccc1
InChIInChI=1S/C14H16O4/c1-3-10-17-18-13(11-16-14(15)4-2)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2
InChIKeyCSAIBDQHORPIHH-UHFFFAOYSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[2-phenyl-2-(4-phenylphenoxy)ethyl] prop-2-enoate
CID 150733886
2,2-diphenylethyl prop-2-enoate;prop-2-enoxymethyl prop-2-enoate
CID 175934339
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
2-prop-2-enylperoxypropyl prop-2-enoate
CID 89014347
(2-ethenoxy-1-phenylethyl) prop-2-enoate
CID 150761582
1-phenylbut-3-enyl carbamate
CID 126509930
[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate
CID 89014344
(2-amino-3-phenoxypropyl) prop-2-enoate
CID 69463364
ethyl 3-prop-2-enoyloxy-2-prop-2-enylperoxypropanoate
CID 58091841
1-phenylethyl prop-2-enoate
CID 175321764
3-benzhydrylsulfonylpropyl prop-2-enoate
CID 175221844

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate?
The IUPAC name of (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate (CID 58091840) is (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate.
What is the SMILES notation for (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate?
The canonical SMILES for (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate is C=CCOOC(COC(=O)C=C)c1ccccc1.
What is the InChIKey of (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate?
The InChIKey is CSAIBDQHORPIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-10-17-18-13(11-16-14(15)4-2)12-8-6-5-7-9-12/h3-9,13H,1-2,10-11H2.
What are the key properties of (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate?
(2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-2-prop-2-enylperoxyethyl) prop-2-enoate is sourced from PubChem (CID 58091840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).