benzyl 2-ethoxybut-2-eneperoxoate

C13H16O4 — CID 170172905

IUPACbenzyl 2-ethoxybut-2-eneperoxoate
SMILESCC=C(OCC)C(=O)OOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-3-12(15-4-2)13(14)17-16-10-11-8-6-5-7-9-11/h3,5-9H,4,10H2,1-2H3
InChIKeyDEVDOKFPOHWUIX-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.60
Rot. Bonds6

About benzyl 2-ethoxybut-2-eneperoxoate

benzyl 2-ethoxybut-2-eneperoxoate (PubChem CID 170172905) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzyl 2-ethoxybut-2-eneperoxoate.

Molecular Properties

Compound Namebenzyl 2-ethoxybut-2-eneperoxoate
PubChem CID170172905
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebenzyl 2-ethoxybut-2-eneperoxoate
SMILESCC=C(OCC)C(=O)OOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-3-12(15-4-2)13(14)17-16-10-11-8-6-5-7-9-11/h3,5-9H,4,10H2,1-2H3
InChIKeyDEVDOKFPOHWUIX-UHFFFAOYSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate
CID 67667130
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethoxybut-2-eneperoxoate?
The IUPAC name of benzyl 2-ethoxybut-2-eneperoxoate (CID 170172905) is benzyl 2-ethoxybut-2-eneperoxoate.
What is the SMILES notation for benzyl 2-ethoxybut-2-eneperoxoate?
The canonical SMILES for benzyl 2-ethoxybut-2-eneperoxoate is CC=C(OCC)C(=O)OOCc1ccccc1.
What is the InChIKey of benzyl 2-ethoxybut-2-eneperoxoate?
The InChIKey is DEVDOKFPOHWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-12(15-4-2)13(14)17-16-10-11-8-6-5-7-9-11/h3,5-9H,4,10H2,1-2H3.
What are the key properties of benzyl 2-ethoxybut-2-eneperoxoate?
benzyl 2-ethoxybut-2-eneperoxoate has a molecular weight of 236.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethoxybut-2-eneperoxoate is sourced from PubChem (CID 170172905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).