3-ethoxyhexa-2,4-diene

C8H14O — CID 54378506

IUPAC3-ethoxyhexa-2,4-diene
SMILESCC=CC(=CC)OCC
InChIInChI=1S/C8H14O/c1-4-7-8(5-2)9-6-3/h4-5,7H,6H2,1-3H3
InChIKeyUYGOWQRXZNHINI-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.50
Rot. Bonds3

About 3-ethoxyhexa-2,4-diene

3-ethoxyhexa-2,4-diene (PubChem CID 54378506) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-ethoxyhexa-2,4-diene.

Molecular Properties

Compound Name3-ethoxyhexa-2,4-diene
PubChem CID54378506
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-ethoxyhexa-2,4-diene
SMILESCC=CC(=CC)OCC
InChIInChI=1S/C8H14O/c1-4-7-8(5-2)9-6-3/h4-5,7H,6H2,1-3H3
InChIKeyUYGOWQRXZNHINI-UHFFFAOYSA-N
XLogP2.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxyhexa-2,4-diene?
The IUPAC name of 3-ethoxyhexa-2,4-diene (CID 54378506) is 3-ethoxyhexa-2,4-diene.
What is the SMILES notation for 3-ethoxyhexa-2,4-diene?
The canonical SMILES for 3-ethoxyhexa-2,4-diene is CC=CC(=CC)OCC.
What is the InChIKey of 3-ethoxyhexa-2,4-diene?
The InChIKey is UYGOWQRXZNHINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-7-8(5-2)9-6-3/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-ethoxyhexa-2,4-diene?
3-ethoxyhexa-2,4-diene has a molecular weight of 126.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyhexa-2,4-diene is sourced from PubChem (CID 54378506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).