2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine

C16H27NO — CID 143616553

IUPAC2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine
SMILESC=C(C)/C=C\C(=C/C)OCCCN1CCCC1C
InChIInChI=1S/C16H27NO/c1-5-16(10-9-14(2)3)18-13-7-12-17-11-6-8-15(17)4/h5,9-10,15H,2,6-8,11-13H2,1,3-4H3/b10-9-,16-5+
InChIKeyGYDAYXUWXLHOFF-ZTOKRXRGSA-N
MW249.40 g/mol
LogP3.91
Rot. Bonds7

About 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine

2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine (PubChem CID 143616553) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine.

Molecular Properties

Compound Name2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine
PubChem CID143616553
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine
SMILESC=C(C)/C=C\C(=C/C)OCCCN1CCCC1C
InChIInChI=1S/C16H27NO/c1-5-16(10-9-14(2)3)18-13-7-12-17-11-6-8-15(17)4/h5,9-10,15H,2,6-8,11-13H2,1,3-4H3/b10-9-,16-5+
InChIKeyGYDAYXUWXLHOFF-ZTOKRXRGSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine 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 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine?
The IUPAC name of 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine (CID 143616553) is 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine.
What is the SMILES notation for 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine?
The canonical SMILES for 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine is C=C(C)/C=C\C(=C/C)OCCCN1CCCC1C.
What is the InChIKey of 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine?
The InChIKey is GYDAYXUWXLHOFF-ZTOKRXRGSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-16(10-9-14(2)3)18-13-7-12-17-11-6-8-15(17)4/h5,9-10,15H,2,6-8,11-13H2,1,3-4H3/b10-9-,16-5+.
What are the key properties of 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine?
2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine has a molecular weight of 249.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypropyl]pyrrolidine is sourced from PubChem (CID 143616553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).