2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione

C16H16O2 — CID 134873149

IUPAC2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione
SMILESC=Cc1ccccc1C(=C=O)C(=C=O)CCCC
InChIInChI=1S/C16H16O2/c1-3-5-8-14(11-17)16(12-18)15-10-7-6-9-13(15)4-2/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKeyGKASEOGQGFFSFX-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.49
Rot. Bonds6

About 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione

2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione (PubChem CID 134873149) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione.

Molecular Properties

Compound Name2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione
PubChem CID134873149
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione
SMILESC=Cc1ccccc1C(=C=O)C(=C=O)CCCC
InChIInChI=1S/C16H16O2/c1-3-5-8-14(11-17)16(12-18)15-10-7-6-9-13(15)4-2/h4,6-7,9-10H,2-3,5,8H2,1H3
InChIKeyGKASEOGQGFFSFX-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.49
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-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione?
The IUPAC name of 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione (CID 134873149) is 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione.
What is the SMILES notation for 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione?
The canonical SMILES for 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione is C=Cc1ccccc1C(=C=O)C(=C=O)CCCC.
What is the InChIKey of 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione?
The InChIKey is GKASEOGQGFFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-3-5-8-14(11-17)16(12-18)15-10-7-6-9-13(15)4-2/h4,6-7,9-10H,2-3,5,8H2,1H3.
What are the key properties of 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione?
2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione has a molecular weight of 240.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2-ethenylphenyl)buta-1,3-diene-1,4-dione is sourced from PubChem (CID 134873149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).