(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole

C13H19N — CID 144991434

IUPAC(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole
SMILESC/C=C\C=C/C(=C\C)C1=NCC[C@@H]1C
InChIInChI=1S/C13H19N/c1-4-6-7-8-12(5-2)13-11(3)9-10-14-13/h4-8,11H,9-10H2,1-3H3/b6-4-,8-7-,12-5+/t11-/m0/s1
InChIKeyZVLBNONTUMYMQC-MRODQPBOSA-N
MW189.30 g/mol
LogP3.55
Rot. Bonds3

About (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole

(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 144991434) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole
PubChem CID144991434
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole
SMILESC/C=C\C=C/C(=C\C)C1=NCC[C@@H]1C
InChIInChI=1S/C13H19N/c1-4-6-7-8-12(5-2)13-11(3)9-10-14-13/h4-8,11H,9-10H2,1-3H3/b6-4-,8-7-,12-5+/t11-/m0/s1
InChIKeyZVLBNONTUMYMQC-MRODQPBOSA-N
XLogP3.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole (CID 144991434) is (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole is C/C=C\C=C/C(=C\C)C1=NCC[C@@H]1C.
What is the InChIKey of (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is ZVLBNONTUMYMQC-MRODQPBOSA-N. The full InChI is InChI=1S/C13H19N/c1-4-6-7-8-12(5-2)13-11(3)9-10-14-13/h4-8,11H,9-10H2,1-3H3/b6-4-,8-7-,12-5+/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole?
(4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 189.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 144991434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).