1-ethoxycyclohexa-1,4-diene

C8H12O — CID 15397786

IUPAC1-ethoxycyclohexa-1,4-diene
SMILESCCOC1=CCC=CC1
InChIInChI=1S/C8H12O/c1-2-9-8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyXDTREEQQVCXUEZ-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.26
Rot. Bonds2

About 1-ethoxycyclohexa-1,4-diene

1-ethoxycyclohexa-1,4-diene (PubChem CID 15397786) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-ethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-ethoxycyclohexa-1,4-diene
PubChem CID15397786
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-ethoxycyclohexa-1,4-diene
SMILESCCOC1=CCC=CC1
InChIInChI=1S/C8H12O/c1-2-9-8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3
InChIKeyXDTREEQQVCXUEZ-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycyclohexa-1,4-diene?
The IUPAC name of 1-ethoxycyclohexa-1,4-diene (CID 15397786) is 1-ethoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-ethoxycyclohexa-1,4-diene?
The canonical SMILES for 1-ethoxycyclohexa-1,4-diene is CCOC1=CCC=CC1.
What is the InChIKey of 1-ethoxycyclohexa-1,4-diene?
The InChIKey is XDTREEQQVCXUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-9-8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-ethoxycyclohexa-1,4-diene?
1-ethoxycyclohexa-1,4-diene has a molecular weight of 124.18 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycyclohexa-1,4-diene is sourced from PubChem (CID 15397786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).