methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate

C10H18O3 — CID 11116752

IUPACmethyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
SMILESC/C=C(\COC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H18O3/c1-6-8(9(11)12-5)7-13-10(2,3)4/h6H,7H2,1-5H3/b8-6+
InChIKeyJPNGVVSFNSWXBP-SOFGYWHQSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds3

About methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate

methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate (PubChem CID 11116752) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
PubChem CID11116752
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
SMILESC/C=C(\COC(C)(C)C)C(=O)OC
InChIInChI=1S/C10H18O3/c1-6-8(9(11)12-5)7-13-10(2,3)4/h6H,7H2,1-5H3/b8-6+
InChIKeyJPNGVVSFNSWXBP-SOFGYWHQSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
CID 77100393
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
methyl 2-(prop-2-enoxymethyl)but-2-enoate
CID 156786172
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
CID 15466856
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
N-(4-methoxybutyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605413

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate (CID 11116752) is methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate is C/C=C(\COC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate?
The InChIKey is JPNGVVSFNSWXBP-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-8(9(11)12-5)7-13-10(2,3)4/h6H,7H2,1-5H3/b8-6+.
What are the key properties of methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate?
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate is sourced from PubChem (CID 11116752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).