3,4-diethoxycyclohexa-3,5-diene-1,2-dione

C10H12O4 — CID 54165676

IUPAC3,4-diethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=C(OCC)C(=O)C(=O)C=C1
InChIInChI=1S/C10H12O4/c1-3-13-8-6-5-7(11)9(12)10(8)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyORMJURBFMZFCKM-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds4

About 3,4-diethoxycyclohexa-3,5-diene-1,2-dione

3,4-diethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 54165676) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3,4-diethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,4-diethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID54165676
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3,4-diethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=C(OCC)C(=O)C(=O)C=C1
InChIInChI=1S/C10H12O4/c1-3-13-8-6-5-7(11)9(12)10(8)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyORMJURBFMZFCKM-UHFFFAOYSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,4-diethoxycyclohexa-3,5-diene-1,2-dione (CID 54165676) is 3,4-diethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,4-diethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,4-diethoxycyclohexa-3,5-diene-1,2-dione is CCOC1=C(OCC)C(=O)C(=O)C=C1.
What is the InChIKey of 3,4-diethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is ORMJURBFMZFCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-13-8-6-5-7(11)9(12)10(8)14-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxycyclohexa-3,5-diene-1,2-dione?
3,4-diethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 196.20 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 54165676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).