methyl 2-(2-methylprop-2-enoyloxy)butanoate

C9H14O4 — CID 88580256

IUPACmethyl 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-7(9(11)12-4)13-8(10)6(2)3/h7H,2,5H2,1,3-4H3
InChIKeyPYTJPBOOPCCWSZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-(2-methylprop-2-enoyloxy)butanoate

methyl 2-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 88580256) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylprop-2-enoyloxy)butanoate
PubChem CID88580256
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OC(CC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-7(9(11)12-4)13-8(10)6(2)3/h7H,2,5H2,1,3-4H3
InChIKeyPYTJPBOOPCCWSZ-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
methyl 5-(dimethylamino)-2-methyl-4-(2-methylprop-2-enoyloxy)-5-oxopentanoate
CID 20826105
1-fluoropropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 88627318
1-(tert-butylamino)propyl 2-methylprop-2-enoate
CID 18325515
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
2-(2-methoxybutanoylamino)ethyl 2-methylprop-2-enoate
CID 166937691
3-cyclohexylpentan-3-yl 2-(2-methylprop-2-enoyloxy)butanoate
CID 67522933
1,3-diaminopentyl 2-methylprop-2-enoate
CID 174899731
methyl 2-(2-methylprop-2-enoyloxy)but-3-ynoate
CID 88821201
diaminomethyl 2-methylprop-2-enoate
CID 18522879

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of methyl 2-(2-methylprop-2-enoyloxy)butanoate (CID 88580256) is methyl 2-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for methyl 2-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for methyl 2-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OC(CC)C(=O)OC.
What is the InChIKey of methyl 2-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is PYTJPBOOPCCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-7(9(11)12-4)13-8(10)6(2)3/h7H,2,5H2,1,3-4H3.
What are the key properties of methyl 2-(2-methylprop-2-enoyloxy)butanoate?
methyl 2-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 88580256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).