1,1-diethoxynona-2,4-diene

C13H24O2 — CID 54478986

IUPAC1,1-diethoxynona-2,4-diene
SMILESCCCCC=CC=CC(OCC)OCC
InChIInChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h9-13H,4-8H2,1-3H3
InChIKeyXNQNRFNGZCNCOZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds9

About 1,1-diethoxynona-2,4-diene

1,1-diethoxynona-2,4-diene (PubChem CID 54478986) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1,1-diethoxynona-2,4-diene.

Molecular Properties

Compound Name1,1-diethoxynona-2,4-diene
PubChem CID54478986
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1,1-diethoxynona-2,4-diene
SMILESCCCCC=CC=CC(OCC)OCC
InChIInChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h9-13H,4-8H2,1-3H3
InChIKeyXNQNRFNGZCNCOZ-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxynona-2,4-diene?
The IUPAC name of 1,1-diethoxynona-2,4-diene (CID 54478986) is 1,1-diethoxynona-2,4-diene.
What is the SMILES notation for 1,1-diethoxynona-2,4-diene?
The canonical SMILES for 1,1-diethoxynona-2,4-diene is CCCCC=CC=CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxynona-2,4-diene?
The InChIKey is XNQNRFNGZCNCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h9-13H,4-8H2,1-3H3.
What are the key properties of 1,1-diethoxynona-2,4-diene?
1,1-diethoxynona-2,4-diene has a molecular weight of 212.33 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxynona-2,4-diene is sourced from PubChem (CID 54478986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).