tert-butyl prop-2-enoate;1-dodecylperoxydodecane

C31H62O4 — CID 158045908

IUPACtert-butyl prop-2-enoate;1-dodecylperoxydodecane
SMILESC=CC(=O)OC(C)(C)C.CCCCCCCCCCCCOOCCCCCCCCCCCC
InChIInChI=1S/C24H50O2.C7H12O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(8)9-7(2,3)4/h3-24H2,1-2H3;5H,1H2,2-4H3
InChIKeyFIXHDKJCSNEXSL-UHFFFAOYSA-N
MW498.83 g/mol
LogP10.29
Rot. Bonds24

About tert-butyl prop-2-enoate;1-dodecylperoxydodecane

tert-butyl prop-2-enoate;1-dodecylperoxydodecane (PubChem CID 158045908) has the molecular formula C31H62O4 and a molecular weight of 498.83 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;1-dodecylperoxydodecane.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;1-dodecylperoxydodecane
PubChem CID158045908
Molecular FormulaC31H62O4
Molecular Weight498.83 g/mol
Exact Mass498.46
IUPAC Nametert-butyl prop-2-enoate;1-dodecylperoxydodecane
SMILESC=CC(=O)OC(C)(C)C.CCCCCCCCCCCCOOCCCCCCCCCCCC
InChIInChI=1S/C24H50O2.C7H12O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(8)9-7(2,3)4/h3-24H2,1-2H3;5H,1H2,2-4H3
InChIKeyFIXHDKJCSNEXSL-UHFFFAOYSA-N
XLogP10.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
CID 174799146
decyl prop-2-eneperoxoate
CID 151851991
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;2-ethyloctanoic acid
CID 174940595
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
tert-butyl prop-2-enoate;methanol
CID 174833528
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;1-dodecylperoxydodecane?
The IUPAC name of tert-butyl prop-2-enoate;1-dodecylperoxydodecane (CID 158045908) is tert-butyl prop-2-enoate;1-dodecylperoxydodecane.
What is the SMILES notation for tert-butyl prop-2-enoate;1-dodecylperoxydodecane?
The canonical SMILES for tert-butyl prop-2-enoate;1-dodecylperoxydodecane is C=CC(=O)OC(C)(C)C.CCCCCCCCCCCCOOCCCCCCCCCCCC.
What is the InChIKey of tert-butyl prop-2-enoate;1-dodecylperoxydodecane?
The InChIKey is FIXHDKJCSNEXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2.C7H12O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(8)9-7(2,3)4/h3-24H2,1-2H3;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;1-dodecylperoxydodecane?
tert-butyl prop-2-enoate;1-dodecylperoxydodecane has a molecular weight of 498.83 g/mol, XLogP of 10.29, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;1-dodecylperoxydodecane is sourced from PubChem (CID 158045908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).