11,11-diethoxy-2,6-dimethylundeca-2,6-dienal

C17H30O3 — CID 173435818

IUPAC11,11-diethoxy-2,6-dimethylundeca-2,6-dienal
SMILESCCOC(CCCC=C(C)CCC=C(C)C=O)OCC
InChIInChI=1S/C17H30O3/c1-5-19-17(20-6-2)13-8-7-10-15(3)11-9-12-16(4)14-18/h10,12,14,17H,5-9,11,13H2,1-4H3
InChIKeyYXNFPKZOKDWORW-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.43
Rot. Bonds12

About 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal

11,11-diethoxy-2,6-dimethylundeca-2,6-dienal (PubChem CID 173435818) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal.

Molecular Properties

Compound Name11,11-diethoxy-2,6-dimethylundeca-2,6-dienal
PubChem CID173435818
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name11,11-diethoxy-2,6-dimethylundeca-2,6-dienal
SMILESCCOC(CCCC=C(C)CCC=C(C)C=O)OCC
InChIInChI=1S/C17H30O3/c1-5-19-17(20-6-2)13-8-7-10-15(3)11-9-12-16(4)14-18/h10,12,14,17H,5-9,11,13H2,1-4H3
InChIKeyYXNFPKZOKDWORW-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal?
The IUPAC name of 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal (CID 173435818) is 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal.
What is the SMILES notation for 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal?
The canonical SMILES for 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal is CCOC(CCCC=C(C)CCC=C(C)C=O)OCC.
What is the InChIKey of 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal?
The InChIKey is YXNFPKZOKDWORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-5-19-17(20-6-2)13-8-7-10-15(3)11-9-12-16(4)14-18/h10,12,14,17H,5-9,11,13H2,1-4H3.
What are the key properties of 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal?
11,11-diethoxy-2,6-dimethylundeca-2,6-dienal has a molecular weight of 282.42 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diethoxy-2,6-dimethylundeca-2,6-dienal is sourced from PubChem (CID 173435818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).