2-phenylbuta-1,3-diene-1,4-dione

C10H6O2 — CID 86181605

IUPAC2-phenylbuta-1,3-diene-1,4-dione
SMILESO=C=CC(=C=O)c1ccccc1
InChIInChI=1S/C10H6O2/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-6H
InChIKeyDUJCHUUPEZRDOK-UHFFFAOYSA-N
MW158.16 g/mol
LogP1.29
Rot. Bonds2

About 2-phenylbuta-1,3-diene-1,4-dione

2-phenylbuta-1,3-diene-1,4-dione (PubChem CID 86181605) has the molecular formula C10H6O2 and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-phenylbuta-1,3-diene-1,4-dione.

Molecular Properties

Compound Name2-phenylbuta-1,3-diene-1,4-dione
PubChem CID86181605
Molecular FormulaC10H6O2
Molecular Weight158.16 g/mol
Exact Mass158.04
IUPAC Name2-phenylbuta-1,3-diene-1,4-dione
SMILESO=C=CC(=C=O)c1ccccc1
InChIInChI=1S/C10H6O2/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-6H
InChIKeyDUJCHUUPEZRDOK-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylbuta-1,3-diene-1,4-dione?
The IUPAC name of 2-phenylbuta-1,3-diene-1,4-dione (CID 86181605) is 2-phenylbuta-1,3-diene-1,4-dione.
What is the SMILES notation for 2-phenylbuta-1,3-diene-1,4-dione?
The canonical SMILES for 2-phenylbuta-1,3-diene-1,4-dione is O=C=CC(=C=O)c1ccccc1.
What is the InChIKey of 2-phenylbuta-1,3-diene-1,4-dione?
The InChIKey is DUJCHUUPEZRDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O2/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-6H.
What are the key properties of 2-phenylbuta-1,3-diene-1,4-dione?
2-phenylbuta-1,3-diene-1,4-dione has a molecular weight of 158.16 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbuta-1,3-diene-1,4-dione is sourced from PubChem (CID 86181605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).