ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C17H26O7 — CID 18620360

IUPACethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCC
InChIInChI=1S/C7H10O3.2C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyZTFPVUVWTIJYHK-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.98
Rot. Bonds6

About ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 18620360) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID18620360
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nameethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCC
InChIInChI=1S/C7H10O3.2C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyZTFPVUVWTIJYHK-UHFFFAOYSA-N
XLogP1.98
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 18620360) is ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCC.
What is the InChIKey of ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is ZTFPVUVWTIJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.2C5H8O2/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h6H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18620360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).