1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal

C16H30O3 — CID 19801392

IUPAC1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC/C(C)=C/C=O.CCOC(C)OCC
InChIInChI=1S/C10H16O.C6H14O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3/b10-7+;
InChIKeyWZQNUYRSOAQKSC-HCUGZAAXSA-N
MW270.41 g/mol
LogP4.28
Rot. Bonds8

About 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal

1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal (PubChem CID 19801392) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Name1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal
PubChem CID19801392
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC/C(C)=C/C=O.CCOC(C)OCC
InChIInChI=1S/C10H16O.C6H14O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3/b10-7+;
InChIKeyWZQNUYRSOAQKSC-HCUGZAAXSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.28
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal?
The IUPAC name of 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal (CID 19801392) is 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal?
The canonical SMILES for 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal is CC(C)=CCC/C(C)=C/C=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal?
The InChIKey is WZQNUYRSOAQKSC-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H16O.C6H14O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3/b10-7+;.
What are the key properties of 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal?
1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal has a molecular weight of 270.41 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 19801392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).