3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole

C13H19N — CID 174266193

IUPAC3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole
SMILESC=C1C=NC(CC(=C)C(C)C)=C1CC
InChIInChI=1S/C13H19N/c1-6-12-11(5)8-14-13(12)7-10(4)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyJFOBDECHAWOXPF-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.89
Rot. Bonds4

About 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole

3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole (PubChem CID 174266193) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole.

Molecular Properties

Compound Name3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole
PubChem CID174266193
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole
SMILESC=C1C=NC(CC(=C)C(C)C)=C1CC
InChIInChI=1S/C13H19N/c1-6-12-11(5)8-14-13(12)7-10(4)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyJFOBDECHAWOXPF-UHFFFAOYSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole?
The IUPAC name of 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole (CID 174266193) is 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole.
What is the SMILES notation for 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole?
The canonical SMILES for 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole is C=C1C=NC(CC(=C)C(C)C)=C1CC.
What is the InChIKey of 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole?
The InChIKey is JFOBDECHAWOXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-6-12-11(5)8-14-13(12)7-10(4)9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole?
3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole has a molecular weight of 189.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methylidene-2-(3-methyl-2-methylidenebutyl)pyrrole is sourced from PubChem (CID 174266193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).