4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one

C15H14O2 — CID 59873055

IUPAC4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one
SMILESC#Cc1ccc(C2=C(C)C(=O)OC2(C)C)cc1
InChIInChI=1S/C15H14O2/c1-5-11-6-8-12(9-7-11)13-10(2)14(16)17-15(13,3)4/h1,6-9H,2-4H3
InChIKeyMOWIPCBQDSIRHU-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.78
Rot. Bonds1

About 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one

4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one (PubChem CID 59873055) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one
PubChem CID59873055
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one
SMILESC#Cc1ccc(C2=C(C)C(=O)OC2(C)C)cc1
InChIInChI=1S/C15H14O2/c1-5-11-6-8-12(9-7-11)13-10(2)14(16)17-15(13,3)4/h1,6-9H,2-4H3
InChIKeyMOWIPCBQDSIRHU-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one?
The IUPAC name of 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one (CID 59873055) is 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one.
What is the SMILES notation for 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one?
The canonical SMILES for 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one is C#Cc1ccc(C2=C(C)C(=O)OC2(C)C)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one?
The InChIKey is MOWIPCBQDSIRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-5-11-6-8-12(9-7-11)13-10(2)14(16)17-15(13,3)4/h1,6-9H,2-4H3.
What are the key properties of 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one?
4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one has a molecular weight of 226.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-3,5,5-trimethylfuran-2-one is sourced from PubChem (CID 59873055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).