methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile

C15H23NO4 — CID 163917231

IUPACmethyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OC.C=CC#N.C=CC(=O)OCC(C)C
InChIInChI=1S/C7H12O2.C5H8O2.C3H3N/c1-4-7(8)9-5-6(2)3;1-4(2)5(6)7-3;1-2-3-4/h4,6H,1,5H2,2-3H3;1H2,2-3H3;2H,1H2
InChIKeyQXHXMXSXQJNYSZ-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile

methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile (PubChem CID 163917231) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
PubChem CID163917231
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile
SMILESC=C(C)C(=O)OC.C=CC#N.C=CC(=O)OCC(C)C
InChIInChI=1S/C7H12O2.C5H8O2.C3H3N/c1-4-7(8)9-5-6(2)3;1-4(2)5(6)7-3;1-2-3-4/h4,6H,1,5H2,2-3H3;1H2,2-3H3;2H,1H2
InChIKeyQXHXMXSXQJNYSZ-UHFFFAOYSA-N
XLogP2.80
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 87544432
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
cyclopentyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 175472887
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
methyl 2-methylprop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid;prop-2-enal
CID 88829049

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile (CID 163917231) is methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile is C=C(C)C(=O)OC.C=CC#N.C=CC(=O)OCC(C)C.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile?
The InChIKey is QXHXMXSXQJNYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2.C3H3N/c1-4-7(8)9-5-6(2)3;1-4(2)5(6)7-3;1-2-3-4/h4,6H,1,5H2,2-3H3;1H2,2-3H3;2H,1H2.
What are the key properties of methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile?
methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile has a molecular weight of 281.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methylpropyl prop-2-enoate;prop-2-enenitrile is sourced from PubChem (CID 163917231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).