3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole

C20H33N — CID 154999871

IUPAC3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole
SMILESC=CCC(=C)C1=C(C)C(C)(C(C)CC(C)C(C)CC)C=N1
InChIInChI=1S/C20H33N/c1-9-11-15(4)19-18(7)20(8,13-21-19)17(6)12-16(5)14(3)10-2/h9,13-14,16-17H,1,4,10-12H2,2-3,5-8H3
InChIKeyNAVCEEILLLLLMS-UHFFFAOYSA-N
MW287.49 g/mol
LogP6.19
Rot. Bonds8

About 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole

3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole (PubChem CID 154999871) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole.

Molecular Properties

Compound Name3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole
PubChem CID154999871
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole
SMILESC=CCC(=C)C1=C(C)C(C)(C(C)CC(C)C(C)CC)C=N1
InChIInChI=1S/C20H33N/c1-9-11-15(4)19-18(7)20(8,13-21-19)17(6)12-16(5)14(3)10-2/h9,13-14,16-17H,1,4,10-12H2,2-3,5-8H3
InChIKeyNAVCEEILLLLLMS-UHFFFAOYSA-N
XLogP6.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 56.19
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-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole?
The IUPAC name of 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole (CID 154999871) is 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole.
What is the SMILES notation for 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole?
The canonical SMILES for 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole is C=CCC(=C)C1=C(C)C(C)(C(C)CC(C)C(C)CC)C=N1.
What is the InChIKey of 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole?
The InChIKey is NAVCEEILLLLLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-9-11-15(4)19-18(7)20(8,13-21-19)17(6)12-16(5)14(3)10-2/h9,13-14,16-17H,1,4,10-12H2,2-3,5-8H3.
What are the key properties of 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole?
3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole has a molecular weight of 287.49 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylheptan-2-yl)-3,4-dimethyl-5-penta-1,4-dien-2-ylpyrrole is sourced from PubChem (CID 154999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).