1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde

C16H27NO — CID 174391959

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CN1CCCCC1C=O
InChIInChI=1S/C16H27NO/c1-14(2)7-6-8-15(3)10-12-17-11-5-4-9-16(17)13-18/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3/b15-10+
InChIKeyDKVMQNOFHBPOFP-XNTDXEJSSA-N
MW249.40 g/mol
LogP3.73
Rot. Bonds6

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde

1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde (PubChem CID 174391959) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde
PubChem CID174391959
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CN1CCCCC1C=O
InChIInChI=1S/C16H27NO/c1-14(2)7-6-8-15(3)10-12-17-11-5-4-9-16(17)13-18/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3/b15-10+
InChIKeyDKVMQNOFHBPOFP-XNTDXEJSSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.73
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 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde (CID 174391959) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde is CC(C)=CCC/C(C)=C/CN1CCCCC1C=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde?
The InChIKey is DKVMQNOFHBPOFP-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H27NO/c1-14(2)7-6-8-15(3)10-12-17-11-5-4-9-16(17)13-18/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3/b15-10+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde has a molecular weight of 249.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174391959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).