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

C15H12O4 — CID 902251

IUPAC2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C15H12O4/c16-12-4-6-14(18)10(8-12)2-1-3-11-9-13(17)5-7-15(11)19/h4-9H,1-3H2
InChIKeyWYKZUJUWKVMWOH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.43
Rot. Bonds4

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

2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 902251) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID902251
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C15H12O4/c16-12-4-6-14(18)10(8-12)2-1-3-11-9-13(17)5-7-15(11)19/h4-9H,1-3H2
InChIKeyWYKZUJUWKVMWOH-UHFFFAOYSA-N
XLogP1.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.43
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-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione (CID 902251) is 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WYKZUJUWKVMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c16-12-4-6-14(18)10(8-12)2-1-3-11-9-13(17)5-7-15(11)19/h4-9H,1-3H2.
What are the key properties of 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione?
2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 256.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 902251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).