1,1-diethoxyhepta-2,4-diene

C11H20O2 — CID 3085705

IUPAC1,1-diethoxyhepta-2,4-diene
SMILESCCC=CC=CC(OCC)OCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-11H,4-6H2,1-3H3
InChIKeyIUCUZLBVRQWKAT-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds7

About 1,1-diethoxyhepta-2,4-diene

1,1-diethoxyhepta-2,4-diene (PubChem CID 3085705) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1,1-diethoxyhepta-2,4-diene.

Molecular Properties

Compound Name1,1-diethoxyhepta-2,4-diene
PubChem CID3085705
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name1,1-diethoxyhepta-2,4-diene
SMILESCCC=CC=CC(OCC)OCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-11H,4-6H2,1-3H3
InChIKeyIUCUZLBVRQWKAT-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-diethoxyhepta-2,4-diene?
The IUPAC name of 1,1-diethoxyhepta-2,4-diene (CID 3085705) is 1,1-diethoxyhepta-2,4-diene.
What is the SMILES notation for 1,1-diethoxyhepta-2,4-diene?
The canonical SMILES for 1,1-diethoxyhepta-2,4-diene is CCC=CC=CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyhepta-2,4-diene?
The InChIKey is IUCUZLBVRQWKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxyhepta-2,4-diene?
1,1-diethoxyhepta-2,4-diene has a molecular weight of 184.28 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhepta-2,4-diene is sourced from PubChem (CID 3085705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).