4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde

C15H23ClN2O2 — CID 143061409

IUPAC4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde
SMILESC=C(/C=C(\C/C=C\C(C)Cl)N1CCN(C=O)CC1)OC
InChIInChI=1S/C15H23ClN2O2/c1-13(16)5-4-6-15(11-14(2)20-3)18-9-7-17(12-19)8-10-18/h4-5,11-13H,2,6-10H2,1,3H3/b5-4-,15-11+
InChIKeyBHCISSLVQXOKBP-OEVIDSPFSA-N
MW298.81 g/mol
LogP2.38
Rot. Bonds7

About 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde

4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde (PubChem CID 143061409) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde
PubChem CID143061409
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde
SMILESC=C(/C=C(\C/C=C\C(C)Cl)N1CCN(C=O)CC1)OC
InChIInChI=1S/C15H23ClN2O2/c1-13(16)5-4-6-15(11-14(2)20-3)18-9-7-17(12-19)8-10-18/h4-5,11-13H,2,6-10H2,1,3H3/b5-4-,15-11+
InChIKeyBHCISSLVQXOKBP-OEVIDSPFSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde (CID 143061409) is 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde is C=C(/C=C(\C/C=C\C(C)Cl)N1CCN(C=O)CC1)OC.
What is the InChIKey of 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde?
The InChIKey is BHCISSLVQXOKBP-OEVIDSPFSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-13(16)5-4-6-15(11-14(2)20-3)18-9-7-17(12-19)8-10-18/h4-5,11-13H,2,6-10H2,1,3H3/b5-4-,15-11+.
What are the key properties of 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde?
4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde has a molecular weight of 298.81 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,6Z)-8-chloro-2-methoxynona-1,3,6-trien-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 143061409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).