2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

C14H10O4 — CID 2729486

IUPAC2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C14H10O4/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,1-2H2
InChIKeyXWYOMGXZBJEFQO-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.04
Rot. Bonds3

About 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione

2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2729486) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2729486
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C14H10O4/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,1-2H2
InChIKeyXWYOMGXZBJEFQO-UHFFFAOYSA-N
XLogP1.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione (CID 2729486) is 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCC2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XWYOMGXZBJEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c15-11-3-5-13(17)9(7-11)1-2-10-8-12(16)4-6-14(10)18/h3-8H,1-2H2.
What are the key properties of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione?
2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 242.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).