methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one

C12H21NO3 — CID 169219029

IUPACmethyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC1.COC(C)=O
InChIInChI=1S/C9H15NO.C3H6O2/c1-2-3-6-9(11)10-7-4-5-8-10;1-3(4)5-2/h2H,1,3-8H2;1-2H3
InChIKeyXBXSZOOKYOCPQP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.75
Rot. Bonds3

About methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one

methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 169219029) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Namemethyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID169219029
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCCC(=O)N1CCCC1.COC(C)=O
InChIInChI=1S/C9H15NO.C3H6O2/c1-2-3-6-9(11)10-7-4-5-8-10;1-3(4)5-2/h2H,1,3-8H2;1-2H3
InChIKeyXBXSZOOKYOCPQP-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
CID 10609800
methyl 3-[(2R)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]prop-2-ynoate
CID 134918869
ethyl (E)-5-(2-oxopyrrolidin-1-yl)pent-4-enoate
CID 16065525
Ethenyl acetate;3-ethenyl-1-methylpyrrolidin-2-one
CID 22226132
Pent-4-enoyl pyrrolidine-1-carboxylate
CID 88141435
Pent-4-enyl 2-oxopyrrolidine-1-carboxylate
CID 89578218
Ethenyl 3-(3-ethenyl-2-oxopyrrolidin-1-yl)-2,2-dimethylpropanoate
CID 140306540
3-Pent-4-enoyl-1,3-oxazolidin-2-one;propane
CID 142073193
ethane;methyl propanoate;1-methylpyrrolidin-2-one;(3Z,5E)-nona-1,3,5-triene
CID 142844787
Methyl 4-[ethyl(pent-4-enyl)amino]-4-oxobutanoate
CID 153379100
methyl acetate;(Z)-1-pyrrolidin-1-ylhex-4-en-1-one
CID 168981359
1,3-Bis(ethenyl)pyrrolidin-2-one;ethenyl acetate
CID 169765793

Frequently Asked Questions

What is the IUPAC name of methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one (CID 169219029) is methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one is C=CCCC(=O)N1CCCC1.COC(C)=O.
What is the InChIKey of methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is XBXSZOOKYOCPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.C3H6O2/c1-2-3-6-9(11)10-7-4-5-8-10;1-3(4)5-2/h2H,1,3-8H2;1-2H3.
What are the key properties of methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one?
methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;1-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 169219029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).