3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole

C19H35N — CID 129143130

IUPAC3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole
SMILESC=C(C)C(C)(CCC)CCCC1=NCC(CC)(CC)C1
InChIInChI=1S/C19H35N/c1-7-12-18(6,16(4)5)13-10-11-17-14-19(8-2,9-3)15-20-17/h4,7-15H2,1-3,5-6H3
InChIKeySJRNEGKIMYSXQB-UHFFFAOYSA-N
MW277.50 g/mol
LogP6.19
Rot. Bonds9

About 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole

3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole (PubChem CID 129143130) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole
PubChem CID129143130
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole
SMILESC=C(C)C(C)(CCC)CCCC1=NCC(CC)(CC)C1
InChIInChI=1S/C19H35N/c1-7-12-18(6,16(4)5)13-10-11-17-14-19(8-2,9-3)15-20-17/h4,7-15H2,1-3,5-6H3
InChIKeySJRNEGKIMYSXQB-UHFFFAOYSA-N
XLogP6.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
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 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole?
The IUPAC name of 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole (CID 129143130) is 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole.
What is the SMILES notation for 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole?
The canonical SMILES for 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole is C=C(C)C(C)(CCC)CCCC1=NCC(CC)(CC)C1.
What is the InChIKey of 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole?
The InChIKey is SJRNEGKIMYSXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-7-12-18(6,16(4)5)13-10-11-17-14-19(8-2,9-3)15-20-17/h4,7-15H2,1-3,5-6H3.
What are the key properties of 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole?
3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole has a molecular weight of 277.50 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-(4-methyl-4-prop-1-en-2-ylheptyl)-2,4-dihydropyrrole is sourced from PubChem (CID 129143130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).