2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate

C18H32O6 — CID 156777293

IUPAC2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC=COOOOCCCCCCCCCCCC
InChIInChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-11-12-13-14-21-23-24-22-16-15-20-18(19)17(2)3/h15-16H,2,4-14H2,1,3H3
InChIKeyMKLJJBBAFQSEIE-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.31
Rot. Bonds17

About 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate

2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate (PubChem CID 156777293) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate
PubChem CID156777293
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC=COOOOCCCCCCCCCCCC
InChIInChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-11-12-13-14-21-23-24-22-16-15-20-18(19)17(2)3/h15-16H,2,4-14H2,1,3H3
InChIKeyMKLJJBBAFQSEIE-UHFFFAOYSA-N
XLogP5.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-ethenylperoxyperoxyhexane
CID 18622337
1-ethenylperoxyperoxyperoxyoctadecane
CID 87099660
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxyoctadecane
CID 173006830
phosphoric acid;1-prop-1-enoxyperoxyperoxyperoxytetradecane
CID 173006854
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874

Frequently Asked Questions

What is the IUPAC name of 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate?
The IUPAC name of 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate (CID 156777293) is 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate?
The canonical SMILES for 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=COOOOCCCCCCCCCCCC.
What is the InChIKey of 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate?
The InChIKey is MKLJJBBAFQSEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-4-5-6-7-8-9-10-11-12-13-14-21-23-24-22-16-15-20-18(19)17(2)3/h15-16H,2,4-14H2,1,3H3.
What are the key properties of 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate?
2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate has a molecular weight of 344.45 g/mol, XLogP of 5.31, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylperoxyperoxyethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 156777293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).