2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C12H21NO4 — CID 87091003

IUPAC2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCN(C)C
InChIInChI=1S/C8H15NO2.C4H6O2/c1-7(2)8(10)11-6-5-9(3)4;1-3(2)4(5)6/h1,5-6H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyAVPDLWTUGIZJLH-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.31
Rot. Bonds5

About 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 87091003) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID87091003
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCN(C)C
InChIInChI=1S/C8H15NO2.C4H6O2/c1-7(2)8(10)11-6-5-9(3)4;1-3(2)4(5)6/h1,5-6H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyAVPDLWTUGIZJLH-UHFFFAOYSA-N
XLogP1.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 87091003) is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is AVPDLWTUGIZJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C4H6O2/c1-7(2)8(10)11-6-5-9(3)4;1-3(2)4(5)6/h1,5-6H2,2-4H3;1H2,2H3,(H,5,6).
What are the key properties of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 87091003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).