6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one

C19H33NO2 — CID 102303627

IUPAC6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one
SMILESC=CCC1CCC(CC(C)=O)N1C(=O)CCCCC(C)CC
InChIInChI=1S/C19H33NO2/c1-5-9-17-12-13-18(14-16(4)21)20(17)19(22)11-8-7-10-15(3)6-2/h5,15,17-18H,1,6-14H2,2-4H3
InChIKeyKITVIOPXIOWBGO-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.51
Rot. Bonds10

About 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one

6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one (PubChem CID 102303627) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one
PubChem CID102303627
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one
SMILESC=CCC1CCC(CC(C)=O)N1C(=O)CCCCC(C)CC
InChIInChI=1S/C19H33NO2/c1-5-9-17-12-13-18(14-16(4)21)20(17)19(22)11-8-7-10-15(3)6-2/h5,15,17-18H,1,6-14H2,2-4H3
InChIKeyKITVIOPXIOWBGO-UHFFFAOYSA-N
XLogP4.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one?
The IUPAC name of 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one (CID 102303627) is 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one?
The canonical SMILES for 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one is C=CCC1CCC(CC(C)=O)N1C(=O)CCCCC(C)CC.
What is the InChIKey of 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one?
The InChIKey is KITVIOPXIOWBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-5-9-17-12-13-18(14-16(4)21)20(17)19(22)11-8-7-10-15(3)6-2/h5,15,17-18H,1,6-14H2,2-4H3.
What are the key properties of 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one?
6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one has a molecular weight of 307.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(2-oxopropyl)-5-prop-2-enylpyrrolidin-1-yl]octan-1-one is sourced from PubChem (CID 102303627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).