ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate

C13H22O4 — CID 88570454

IUPACethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(COOCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-13(10-6-2,11-17-16-8-4)12(14)15-7-3/h5-6H,1-2,7-11H2,3-4H3
InChIKeyJPQSLWCOMXEHSH-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.66
Rot. Bonds10

About ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate

ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate (PubChem CID 88570454) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
PubChem CID88570454
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(COOCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-13(10-6-2,11-17-16-8-4)12(14)15-7-3/h5-6H,1-2,7-11H2,3-4H3
InChIKeyJPQSLWCOMXEHSH-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.66
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
prop-2-enyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 87234106
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate?
The IUPAC name of ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate (CID 88570454) is ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate?
The canonical SMILES for ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate is C=CCC(CC=C)(COOCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate?
The InChIKey is JPQSLWCOMXEHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9-13(10-6-2,11-17-16-8-4)12(14)15-7-3/h5-6H,1-2,7-11H2,3-4H3.
What are the key properties of ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate?
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 88570454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).