5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one

C15H27NO — CID 24978196

IUPAC5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(CCCC)N(CCCCCC)C1=O
InChIInChI=1S/C15H27NO/c1-4-6-8-9-11-16-14(10-7-5-2)12-13(3)15(16)17/h14H,3-12H2,1-2H3
InChIKeySMOZDAJRQZCUTB-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.91
Rot. Bonds8

About 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one

5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one (PubChem CID 24978196) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one
PubChem CID24978196
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one
SMILESC=C1CC(CCCC)N(CCCCCC)C1=O
InChIInChI=1S/C15H27NO/c1-4-6-8-9-11-16-14(10-7-5-2)12-13(3)15(16)17/h14H,3-12H2,1-2H3
InChIKeySMOZDAJRQZCUTB-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

3-Methylidene-5-pentylpyrrolidin-2-one
CID 44400386
Octanamide, N,N-diethyl-2-methylene-
CID 12142598
3-Methylene-1-nonylpyrrolidine-2,5-dione
CID 512825
3-Methylene-1-octylpyrrolidine-2,5-dione
CID 512827
2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 13113482
1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]oct-7-en-1-one
CID 14784829
(8S)-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 101426895
1-(Methoxymethyl)-5-(2-methylprop-2-enyl)pyrrolidin-2-one
CID 135010990
(8aR)-2-methylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 135045190
(8R)-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 135045271
5-Buta-1,3-dien-2-yl-1-pent-4-enylpyrrolidin-2-one
CID 12104443
5-Buta-1,3-dien-2-yl-1-methylpyrrolidin-2-one
CID 12913463

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one?
The IUPAC name of 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one (CID 24978196) is 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one.
What is the SMILES notation for 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one?
The canonical SMILES for 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one is C=C1CC(CCCC)N(CCCCCC)C1=O.
What is the InChIKey of 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one?
The InChIKey is SMOZDAJRQZCUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-4-6-8-9-11-16-14(10-7-5-2)12-13(3)15(16)17/h14H,3-12H2,1-2H3.
What are the key properties of 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one?
5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one has a molecular weight of 237.39 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-hexyl-3-methylidenepyrrolidin-2-one is sourced from PubChem (CID 24978196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).