1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one

C16H27NO — CID 138566775

IUPAC1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one
SMILESC=C1CCC(=O)N1CC(=C)C(C)(C)CCCCC
InChIInChI=1S/C16H27NO/c1-6-7-8-11-16(4,5)13(2)12-17-14(3)9-10-15(17)18/h2-3,6-12H2,1,4-5H3
InChIKeyZEJZTIRLUDSIGN-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.29
Rot. Bonds7

About 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one

1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one (PubChem CID 138566775) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one
PubChem CID138566775
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one
SMILESC=C1CCC(=O)N1CC(=C)C(C)(C)CCCCC
InChIInChI=1S/C16H27NO/c1-6-7-8-11-16(4,5)13(2)12-17-14(3)9-10-15(17)18/h2-3,6-12H2,1,4-5H3
InChIKeyZEJZTIRLUDSIGN-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one?
The IUPAC name of 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one (CID 138566775) is 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one?
The canonical SMILES for 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one is C=C1CCC(=O)N1CC(=C)C(C)(C)CCCCC.
What is the InChIKey of 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one?
The InChIKey is ZEJZTIRLUDSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-7-8-11-16(4,5)13(2)12-17-14(3)9-10-15(17)18/h2-3,6-12H2,1,4-5H3.
What are the key properties of 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one?
1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one has a molecular weight of 249.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-methylideneoctyl)-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 138566775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).