4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde

C20H34N2O — CID 6445848

IUPAC4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C=O)CC1
InChIInChI=1S/C20H34N2O/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-12-21-13-15-22(17-23)16-14-21/h7,9,11,17H,5-6,8,10,12-16H2,1-4H3/b19-9+,20-11+
InChIKeyGALUSNJMTJRBLT-VQCWNDBCSA-N
MW318.51 g/mol
LogP4.18
Rot. Bonds9

About 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde

4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde (PubChem CID 6445848) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde
PubChem CID6445848
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C=O)CC1
InChIInChI=1S/C20H34N2O/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-12-21-13-15-22(17-23)16-14-21/h7,9,11,17H,5-6,8,10,12-16H2,1-4H3/b19-9+,20-11+
InChIKeyGALUSNJMTJRBLT-VQCWNDBCSA-N
XLogP4.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde (CID 6445848) is 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(C=O)CC1.
What is the InChIKey of 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde?
The InChIKey is GALUSNJMTJRBLT-VQCWNDBCSA-N. The full InChI is InChI=1S/C20H34N2O/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-12-21-13-15-22(17-23)16-14-21/h7,9,11,17H,5-6,8,10,12-16H2,1-4H3/b19-9+,20-11+.
What are the key properties of 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde?
4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde has a molecular weight of 318.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 6445848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).