ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate

C12H22O5 — CID 174820350

IUPACethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC.C=C(C)C(=O)OCC1CO1.CCOC(C)=O
InChIInChI=1S/C7H10O3.C4H8O2.CH4/c1-5(2)7(8)10-4-6-3-9-6;1-3-6-4(2)5;/h6H,1,3-4H2,2H3;3H2,1-2H3;1H4
InChIKeyBJWKWXXDRBFQRX-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.71
Rot. Bonds4

About ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate

ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 174820350) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID174820350
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC.C=C(C)C(=O)OCC1CO1.CCOC(C)=O
InChIInChI=1S/C7H10O3.C4H8O2.CH4/c1-5(2)7(8)10-4-6-3-9-6;1-3-6-4(2)5;/h6H,1,3-4H2,2H3;3H2,1-2H3;1H4
InChIKeyBJWKWXXDRBFQRX-UHFFFAOYSA-N
XLogP1.71
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
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-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
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
ethyl 2-(oxiran-2-ylmethoxy)prop-2-enoate
CID 141256557
2-methylidenehexanoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87254151
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 174820350) is ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate is C.C=C(C)C(=O)OCC1CO1.CCOC(C)=O.
What is the InChIKey of ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is BJWKWXXDRBFQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C4H8O2.CH4/c1-5(2)7(8)10-4-6-3-9-6;1-3-6-4(2)5;/h6H,1,3-4H2,2H3;3H2,1-2H3;1H4.
What are the key properties of ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate?
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 246.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174820350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).