7-(diethoxymethyl)undeca-3,7-dienal

C16H28O3 — CID 91431448

IUPAC7-(diethoxymethyl)undeca-3,7-dienal
SMILESCCCC=C(CCC=CCC=O)C(OCC)OCC
InChIInChI=1S/C16H28O3/c1-4-7-12-15(13-10-8-9-11-14-17)16(18-5-2)19-6-3/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3
InChIKeyHJAUEKVJNIBLCG-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds12

About 7-(diethoxymethyl)undeca-3,7-dienal

7-(diethoxymethyl)undeca-3,7-dienal (PubChem CID 91431448) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 7-(diethoxymethyl)undeca-3,7-dienal.

Molecular Properties

Compound Name7-(diethoxymethyl)undeca-3,7-dienal
PubChem CID91431448
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name7-(diethoxymethyl)undeca-3,7-dienal
SMILESCCCC=C(CCC=CCC=O)C(OCC)OCC
InChIInChI=1S/C16H28O3/c1-4-7-12-15(13-10-8-9-11-14-17)16(18-5-2)19-6-3/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3
InChIKeyHJAUEKVJNIBLCG-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethoxymethyl)undeca-3,7-dienal?
The IUPAC name of 7-(diethoxymethyl)undeca-3,7-dienal (CID 91431448) is 7-(diethoxymethyl)undeca-3,7-dienal.
What is the SMILES notation for 7-(diethoxymethyl)undeca-3,7-dienal?
The canonical SMILES for 7-(diethoxymethyl)undeca-3,7-dienal is CCCC=C(CCC=CCC=O)C(OCC)OCC.
What is the InChIKey of 7-(diethoxymethyl)undeca-3,7-dienal?
The InChIKey is HJAUEKVJNIBLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-7-12-15(13-10-8-9-11-14-17)16(18-5-2)19-6-3/h8-9,12,14,16H,4-7,10-11,13H2,1-3H3.
What are the key properties of 7-(diethoxymethyl)undeca-3,7-dienal?
7-(diethoxymethyl)undeca-3,7-dienal has a molecular weight of 268.40 g/mol, XLogP of 4.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethoxymethyl)undeca-3,7-dienal is sourced from PubChem (CID 91431448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).