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

C12H20N2 — CID 88910974

IUPAC1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
SMILESC=C/C=C(C)/C(=C\C)N1CCNCC1
InChIInChI=1S/C12H20N2/c1-4-6-11(3)12(5-2)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+
InChIKeyWVDQNMSZGFLCKA-HFQMJBPSSA-N
MW192.31 g/mol
LogP1.93
Rot. Bonds3

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

1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine (PubChem CID 88910974) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
PubChem CID88910974
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine
SMILESC=C/C=C(C)/C(=C\C)N1CCNCC1
InChIInChI=1S/C12H20N2/c1-4-6-11(3)12(5-2)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+
InChIKeyWVDQNMSZGFLCKA-HFQMJBPSSA-N
XLogP1.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine?
The IUPAC name of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine (CID 88910974) is 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine?
The canonical SMILES for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine is C=C/C=C(C)/C(=C\C)N1CCNCC1.
What is the InChIKey of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine?
The InChIKey is WVDQNMSZGFLCKA-HFQMJBPSSA-N. The full InChI is InChI=1S/C12H20N2/c1-4-6-11(3)12(5-2)14-9-7-13-8-10-14/h4-6,13H,1,7-10H2,2-3H3/b11-6+,12-5+.
What are the key properties of 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine?
1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine has a molecular weight of 192.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-4-methylhepta-2,4,6-trien-3-yl]piperazine is sourced from PubChem (CID 88910974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).