2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one

C11H12O2 — CID 85348725

IUPAC2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one
SMILESC=CC=CC1C=C(C=CC)C(=O)O1
InChIInChI=1S/C11H12O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3-8,10H,1H2,2H3
InChIKeyQGERFWROLPOCAG-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.16
Rot. Bonds3

About 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one

2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one (PubChem CID 85348725) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one.

Molecular Properties

Compound Name2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one
PubChem CID85348725
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one
SMILESC=CC=CC1C=C(C=CC)C(=O)O1
InChIInChI=1S/C11H12O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3-8,10H,1H2,2H3
InChIKeyQGERFWROLPOCAG-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one?
The IUPAC name of 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one (CID 85348725) is 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one.
What is the SMILES notation for 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one?
The canonical SMILES for 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one is C=CC=CC1C=C(C=CC)C(=O)O1.
What is the InChIKey of 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one?
The InChIKey is QGERFWROLPOCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3-8,10H,1H2,2H3.
What are the key properties of 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one?
2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one has a molecular weight of 176.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-4-prop-1-enyl-2H-furan-5-one is sourced from PubChem (CID 85348725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).