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

C12H19N — CID 89379417

IUPAC1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine
SMILESC=C(C)/C=C\C(=C/C)N1CCCC1
InChIInChI=1S/C12H19N/c1-4-12(8-7-11(2)3)13-9-5-6-10-13/h4,7-8H,2,5-6,9-10H2,1,3H3/b8-7-,12-4+
InChIKeyROLNKMNLBUTXPI-GGRVGPCSSA-N
MW177.29 g/mol
LogP3.12
Rot. Bonds3

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

1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine (PubChem CID 89379417) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine
PubChem CID89379417
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine
SMILESC=C(C)/C=C\C(=C/C)N1CCCC1
InChIInChI=1S/C12H19N/c1-4-12(8-7-11(2)3)13-9-5-6-10-13/h4,7-8H,2,5-6,9-10H2,1,3H3/b8-7-,12-4+
InChIKeyROLNKMNLBUTXPI-GGRVGPCSSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine?
The IUPAC name of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine (CID 89379417) is 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine?
The canonical SMILES for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine is C=C(C)/C=C\C(=C/C)N1CCCC1.
What is the InChIKey of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine?
The InChIKey is ROLNKMNLBUTXPI-GGRVGPCSSA-N. The full InChI is InChI=1S/C12H19N/c1-4-12(8-7-11(2)3)13-9-5-6-10-13/h4,7-8H,2,5-6,9-10H2,1,3H3/b8-7-,12-4+.
What are the key properties of 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine?
1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrrolidine is sourced from PubChem (CID 89379417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).