4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde

C13H20N2O2 — CID 14329787

IUPAC4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde
SMILESC/C=C(/C=C/C(=O)N1CCN(C=O)CC1)CC
InChIInChI=1S/C13H20N2O2/c1-3-12(4-2)5-6-13(17)15-9-7-14(11-16)8-10-15/h3,5-6,11H,4,7-10H2,1-2H3/b6-5+,12-3+
InChIKeyRARUNSOLALGMIX-VLLKVAHVSA-N
MW236.31 g/mol
LogP1.20
Rot. Bonds4

About 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde

4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde (PubChem CID 14329787) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde
PubChem CID14329787
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde
SMILESC/C=C(/C=C/C(=O)N1CCN(C=O)CC1)CC
InChIInChI=1S/C13H20N2O2/c1-3-12(4-2)5-6-13(17)15-9-7-14(11-16)8-10-15/h3,5-6,11H,4,7-10H2,1-2H3/b6-5+,12-3+
InChIKeyRARUNSOLALGMIX-VLLKVAHVSA-N
XLogP1.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde (CID 14329787) is 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde is C/C=C(/C=C/C(=O)N1CCN(C=O)CC1)CC.
What is the InChIKey of 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde?
The InChIKey is RARUNSOLALGMIX-VLLKVAHVSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-12(4-2)5-6-13(17)15-9-7-14(11-16)8-10-15/h3,5-6,11H,4,7-10H2,1-2H3/b6-5+,12-3+.
What are the key properties of 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde?
4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-4-ethylhexa-2,4-dienoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 14329787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).