methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane

C29H49F3O10 — CID 158651863

IUPACmethoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane
SMILESC/C=C/OC.C=C(C(=O)OC)C(F)(F)F.C=C(C)C(=O)OC.C=CC(=O)OC.C=COC.CC1CO1.CC1OC1(C)C
InChIInChI=1S/C5H5F3O2.C5H8O2.C5H10O.C4H6O2.C4H8O.2C3H6O/c1-3(4(9)10-2)5(6,7)8;1-4(2)5(6)7-3;1-4-5(2,3)6-4;1-3-4(5)6-2;1-3-4-5-2;1-3-2-4-3;1-3-4-2/h1H2,2H3;1H2,2-3H3;4H,1-3H3;3H,1H2,2H3;3-4H,1-2H3;3H,2H2,1H3;3H,1H2,2H3/b;;;;4-3+;;
InChIKeyIBQQZXQUHNBBBK-TXMDBQMPSA-N
MW614.70 g/mol
LogP5.89
Rot. Bonds5

About methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane

methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane (PubChem CID 158651863) has the molecular formula C29H49F3O10 and a molecular weight of 614.70 g/mol. Its IUPAC name is methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane.

Molecular Properties

Compound Namemethoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane
PubChem CID158651863
Molecular FormulaC29H49F3O10
Molecular Weight614.70 g/mol
Exact Mass614.33
IUPAC Namemethoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane
SMILESC/C=C/OC.C=C(C(=O)OC)C(F)(F)F.C=C(C)C(=O)OC.C=CC(=O)OC.C=COC.CC1CO1.CC1OC1(C)C
InChIInChI=1S/C5H5F3O2.C5H8O2.C5H10O.C4H6O2.C4H8O.2C3H6O/c1-3(4(9)10-2)5(6,7)8;1-4(2)5(6)7-3;1-4-5(2,3)6-4;1-3-4(5)6-2;1-3-4-5-2;1-3-2-4-3;1-3-4-2/h1H2,2H3;1H2,2-3H3;4H,1-3H3;3H,1H2,2H3;3-4H,1-2H3;3H,2H2,1H3;3H,1H2,2H3/b;;;;4-3+;;
InChIKeyIBQQZXQUHNBBBK-TXMDBQMPSA-N
XLogP5.89
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane?
The IUPAC name of methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane (CID 158651863) is methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane.
What is the SMILES notation for methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane?
The canonical SMILES for methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane is C/C=C/OC.C=C(C(=O)OC)C(F)(F)F.C=C(C)C(=O)OC.C=CC(=O)OC.C=COC.CC1CO1.CC1OC1(C)C.
What is the InChIKey of methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane?
The InChIKey is IBQQZXQUHNBBBK-TXMDBQMPSA-N. The full InChI is InChI=1S/C5H5F3O2.C5H8O2.C5H10O.C4H6O2.C4H8O.2C3H6O/c1-3(4(9)10-2)5(6,7)8;1-4(2)5(6)7-3;1-4-5(2,3)6-4;1-3-4(5)6-2;1-3-4-5-2;1-3-2-4-3;1-3-4-2/h1H2,2H3;1H2,2-3H3;4H,1-3H3;3H,1H2,2H3;3-4H,1-2H3;3H,2H2,1H3;3H,1H2,2H3/b;;;;4-3+;;.
What are the key properties of methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane?
methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane has a molecular weight of 614.70 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxyethene;(E)-1-methoxyprop-1-ene;methyl 2-methylprop-2-enoate;2-methyloxirane;methyl prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate;2,2,3-trimethyloxirane is sourced from PubChem (CID 158651863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).