1,1-diethoxyethane;(E)-oct-2-enal

C14H28O3 — CID 87211694

IUPAC1,1-diethoxyethane;(E)-oct-2-enal
SMILESCCCCC/C=C/C=O.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h6-8H,2-5H2,1H3;6H,4-5H2,1-3H3/b7-6+;
InChIKeyXZCHOZLGZNWYFR-UHDJGPCESA-N
MW244.38 g/mol
LogP3.73
Rot. Bonds9

About 1,1-diethoxyethane;(E)-oct-2-enal

1,1-diethoxyethane;(E)-oct-2-enal (PubChem CID 87211694) has the molecular formula C14H28O3 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1,1-diethoxyethane;(E)-oct-2-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;(E)-oct-2-enal
PubChem CID87211694
Molecular FormulaC14H28O3
Molecular Weight244.38 g/mol
Exact Mass244.20
IUPAC Name1,1-diethoxyethane;(E)-oct-2-enal
SMILESCCCCC/C=C/C=O.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h6-8H,2-5H2,1H3;6H,4-5H2,1-3H3/b7-6+;
InChIKeyXZCHOZLGZNWYFR-UHDJGPCESA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(E)-oct-2-enal?
The IUPAC name of 1,1-diethoxyethane;(E)-oct-2-enal (CID 87211694) is 1,1-diethoxyethane;(E)-oct-2-enal.
What is the SMILES notation for 1,1-diethoxyethane;(E)-oct-2-enal?
The canonical SMILES for 1,1-diethoxyethane;(E)-oct-2-enal is CCCCC/C=C/C=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(E)-oct-2-enal?
The InChIKey is XZCHOZLGZNWYFR-UHDJGPCESA-N. The full InChI is InChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h6-8H,2-5H2,1H3;6H,4-5H2,1-3H3/b7-6+;.
What are the key properties of 1,1-diethoxyethane;(E)-oct-2-enal?
1,1-diethoxyethane;(E)-oct-2-enal has a molecular weight of 244.38 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(E)-oct-2-enal is sourced from PubChem (CID 87211694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).