4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one

C16H12O2 — CID 54434134

IUPAC4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C16H12O2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12H
InChIKeyWJOFLGVDDRYEKY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.79
Rot. Bonds2

About 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one

4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one (PubChem CID 54434134) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one
PubChem CID54434134
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1
InChIInChI=1S/C16H12O2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12H
InChIKeyWJOFLGVDDRYEKY-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one (CID 54434134) is 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one is O=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1.
What is the InChIKey of 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is WJOFLGVDDRYEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12H.
What are the key properties of 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one?
4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 54434134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).