methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate

C15H28O5 — CID 162151555

IUPACmethane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate
SMILESC.CC/C=C(\C)C(=O)OC.CCC1OC1(C)C(=O)OC
InChIInChI=1S/C7H12O3.C7H12O2.CH4/c1-4-5-7(2,10-5)6(8)9-3;1-4-5-6(2)7(8)9-3;/h5H,4H2,1-3H3;5H,4H2,1-3H3;1H4/b;6-5+;
InChIKeyZLGWACDBCNVBRZ-AUNBPGBOSA-N
MW288.38 g/mol
LogP2.88
Rot. Bonds4

About methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate

methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate (PubChem CID 162151555) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate
PubChem CID162151555
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namemethane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate
SMILESC.CC/C=C(\C)C(=O)OC.CCC1OC1(C)C(=O)OC
InChIInChI=1S/C7H12O3.C7H12O2.CH4/c1-4-5-7(2,10-5)6(8)9-3;1-4-5-6(2)7(8)9-3;/h5H,4H2,1-3H3;5H,4H2,1-3H3;1H4/b;6-5+;
InChIKeyZLGWACDBCNVBRZ-AUNBPGBOSA-N
XLogP2.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.88
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

2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4-methyl-, diethyl ester
CID 565258
Dimethyl 3-ethyl-5-oxofuran-2,2-dicarboxylate
CID 135031797
Diethyl 2,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
CID 10682496
Oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enyl cyclobutene-1-carboxylate
CID 87111260
Methyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87177695
Butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87532605
Butyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl prop-2-enoate
CID 87854843
Ethyl cyclobutene-1-carboxylate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87921160
methyl (2S,3R)-2,3-dihydroxy-2-methylpentanoate;methyl (E)-2-methylpent-2-enoate
CID 158072511
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z)-2-ethylidene-4,4-dimethylpentanoate
CID 173503930
dimethyl (Z)-2-(1-acetyloxy-2-methylpropyl)but-2-enedioate
CID 10244228
ethyl (2R,3R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 101123059

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate?
The IUPAC name of methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate (CID 162151555) is methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate?
The canonical SMILES for methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate is C.CC/C=C(\C)C(=O)OC.CCC1OC1(C)C(=O)OC.
What is the InChIKey of methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate?
The InChIKey is ZLGWACDBCNVBRZ-AUNBPGBOSA-N. The full InChI is InChI=1S/C7H12O3.C7H12O2.CH4/c1-4-5-7(2,10-5)6(8)9-3;1-4-5-6(2)7(8)9-3;/h5H,4H2,1-3H3;5H,4H2,1-3H3;1H4/b;6-5+;.
What are the key properties of methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate?
methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate has a molecular weight of 288.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 162151555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).