[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate

C11H14O5 — CID 140575439

IUPAC[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C(C)=C1/CCCO1
InChIInChI=1S/C11H14O5/c1-7(2)10(12)15-16-11(13)8(3)9-5-4-6-14-9/h1,4-6H2,2-3H3/b9-8-
InChIKeyLIGNDOIQBFQXBL-HJWRWDBZSA-N
MW226.23 g/mol
LogP1.65
Rot. Bonds2

About [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate

[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate (PubChem CID 140575439) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate
PubChem CID140575439
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C(C)=C1/CCCO1
InChIInChI=1S/C11H14O5/c1-7(2)10(12)15-16-11(13)8(3)9-5-4-6-14-9/h1,4-6H2,2-3H3/b9-8-
InChIKeyLIGNDOIQBFQXBL-HJWRWDBZSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethane;(2E)-2-(3-methylbut-3-en-2-ylidene)oxolane
CID 171788325
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
tert-butyl (2E)-2-(oxolan-2-ylidene)pentanoate
CID 11172177
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
sodium;2-methylprop-2-enoate;oxetan-2-one
CID 174930235
2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
CID 158521926
(2-methyloxan-2-yl) 2-methylprop-2-eneperoxoate
CID 141130139
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate?
The IUPAC name of [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate (CID 140575439) is [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate.
What is the SMILES notation for [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate?
The canonical SMILES for [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(=O)/C(C)=C1/CCCO1.
What is the InChIKey of [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate?
The InChIKey is LIGNDOIQBFQXBL-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H14O5/c1-7(2)10(12)15-16-11(13)8(3)9-5-4-6-14-9/h1,4-6H2,2-3H3/b9-8-.
What are the key properties of [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate?
[(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate has a molecular weight of 226.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(oxolan-2-ylidene)propanoyl] 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 140575439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).