formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

C12H21NO3 — CID 169218791

IUPACformic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)N1CCCC1.O=CO
InChIInChI=1S/C11H19NO.CH2O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2-1-3/h6H,3-5,7-9H2,1-2H3;1H,(H,2,3)
InChIKeyQGBXJGUZKHLGNH-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.06
Rot. Bonds3

About formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (PubChem CID 169218791) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.

Molecular Properties

Compound Nameformic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
PubChem CID169218791
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameformic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)N1CCCC1.O=CO
InChIInChI=1S/C11H19NO.CH2O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2-1-3/h6H,3-5,7-9H2,1-2H3;1H,(H,2,3)
InChIKeyQGBXJGUZKHLGNH-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The IUPAC name of formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (CID 169218791) is formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.
What is the SMILES notation for formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The canonical SMILES for formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is CC(C)=CCCC(=O)N1CCCC1.O=CO.
What is the InChIKey of formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The InChIKey is QGBXJGUZKHLGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.CH2O2/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2-1-3/h6H,3-5,7-9H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one has a molecular weight of 227.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is sourced from PubChem (CID 169218791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).