oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate

C7H10O4 — CID 18326856

IUPACoxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC1CO1
InChIInChI=1S/C7H10O4/c1-5(2)7(8)11-10-4-6-3-9-6/h6H,1,3-4H2,2H3
InChIKeyBMJZXPSSNRVNBU-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.44
Rot. Bonds4

About oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate

oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate (PubChem CID 18326856) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
PubChem CID18326856
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameoxiran-2-ylmethyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOCC1CO1
InChIInChI=1S/C7H10O4/c1-5(2)7(8)11-10-4-6-3-9-6/h6H,1,3-4H2,2H3
InChIKeyBMJZXPSSNRVNBU-UHFFFAOYSA-N
XLogP0.44
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-methylprop-1-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87296159
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
oxiran-2-ylmethoxy carbonochloridate
CID 87599534
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
4-(oxiran-2-ylmethoxy)butyl 2-methylprop-2-enoate;3-(oxiran-2-ylmethoxy)propyl 2-methylprop-2-enoate
CID 158042491
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate?
The IUPAC name of oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate (CID 18326856) is oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate?
The InChIKey is BMJZXPSSNRVNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(2)7(8)11-10-4-6-3-9-6/h6H,1,3-4H2,2H3.
What are the key properties of oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate?
oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate has a molecular weight of 158.15 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 18326856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).