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

C10H12O4 — CID 12528129

IUPAC4,5-diethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=CC(=O)C(=O)C=C1OCC
InChIInChI=1S/C10H12O4/c1-3-13-9-5-7(11)8(12)6-10(9)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyDJWWJQIYHOGNLM-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds4

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

4,5-diethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 12528129) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4,5-diethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-diethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID12528129
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4,5-diethoxycyclohexa-3,5-diene-1,2-dione
SMILESCCOC1=CC(=O)C(=O)C=C1OCC
InChIInChI=1S/C10H12O4/c1-3-13-9-5-7(11)8(12)6-10(9)14-4-2/h5-6H,3-4H2,1-2H3
InChIKeyDJWWJQIYHOGNLM-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 4,5-diethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-diethoxycyclohexa-3,5-diene-1,2-dione (CID 12528129) is 4,5-diethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-diethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-diethoxycyclohexa-3,5-diene-1,2-dione is CCOC1=CC(=O)C(=O)C=C1OCC.
What is the InChIKey of 4,5-diethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is DJWWJQIYHOGNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-13-9-5-7(11)8(12)6-10(9)14-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,5-diethoxycyclohexa-3,5-diene-1,2-dione?
4,5-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 4,5-diethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 12528129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).