butyl 2-methylprop-2-enoate;pyrrolidin-2-one

C12H21NO3 — CID 18702438

IUPACbutyl 2-methylprop-2-enoate;pyrrolidin-2-one
SMILESC=C(C)C(=O)OCCCC.O=C1CCCN1
InChIInChI=1S/C8H14O2.C4H7NO/c1-4-5-6-10-8(9)7(2)3;6-4-2-1-3-5-4/h2,4-6H2,1,3H3;1-3H2,(H,5,6)
InChIKeyUVZCLWUEITVBMD-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds4

About butyl 2-methylprop-2-enoate;pyrrolidin-2-one

butyl 2-methylprop-2-enoate;pyrrolidin-2-one (PubChem CID 18702438) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;pyrrolidin-2-one.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;pyrrolidin-2-one
PubChem CID18702438
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namebutyl 2-methylprop-2-enoate;pyrrolidin-2-one
SMILESC=C(C)C(=O)OCCCC.O=C1CCCN1
InChIInChI=1S/C8H14O2.C4H7NO/c1-4-5-6-10-8(9)7(2)3;6-4-2-1-3-5-4/h2,4-6H2,1,3H3;1-3H2,(H,5,6)
InChIKeyUVZCLWUEITVBMD-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;pyrrolidin-2-one?
The IUPAC name of butyl 2-methylprop-2-enoate;pyrrolidin-2-one (CID 18702438) is butyl 2-methylprop-2-enoate;pyrrolidin-2-one.
What is the SMILES notation for butyl 2-methylprop-2-enoate;pyrrolidin-2-one?
The canonical SMILES for butyl 2-methylprop-2-enoate;pyrrolidin-2-one is C=C(C)C(=O)OCCCC.O=C1CCCN1.
What is the InChIKey of butyl 2-methylprop-2-enoate;pyrrolidin-2-one?
The InChIKey is UVZCLWUEITVBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H7NO/c1-4-5-6-10-8(9)7(2)3;6-4-2-1-3-5-4/h2,4-6H2,1,3H3;1-3H2,(H,5,6).
What are the key properties of butyl 2-methylprop-2-enoate;pyrrolidin-2-one?
butyl 2-methylprop-2-enoate;pyrrolidin-2-one has a molecular weight of 227.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;pyrrolidin-2-one is sourced from PubChem (CID 18702438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).