5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one

C14H21NO2 — CID 126752283

IUPAC5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)13(16)7-5-4-6-10-15-12(3)8-9-14(15)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBXDMYMYAVASXPN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.68
Rot. Bonds7

About 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one

5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one (PubChem CID 126752283) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one.

Molecular Properties

Compound Name5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one
PubChem CID126752283
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one
SMILESC=C1C=CC(=O)N1CCCCCC(=O)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)13(16)7-5-4-6-10-15-12(3)8-9-14(15)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyBXDMYMYAVASXPN-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one?
The IUPAC name of 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one (CID 126752283) is 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one.
What is the SMILES notation for 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one?
The canonical SMILES for 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one is C=C1C=CC(=O)N1CCCCCC(=O)C(C)C.
What is the InChIKey of 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one?
The InChIKey is BXDMYMYAVASXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)13(16)7-5-4-6-10-15-12(3)8-9-14(15)17/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one?
5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-(7-methyl-6-oxooctyl)pyrrol-2-one is sourced from PubChem (CID 126752283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).