2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one

C14H16O4 — CID 11791533

IUPAC2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(c2ccccc2)C1=O
InChIInChI=1S/C14H16O4/c1-3-17-11-12(15)14(16,13(11)18-4-2)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3
InChIKeyWRNNVMFROFNBNS-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.74
Rot. Bonds5

About 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one

2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one (PubChem CID 11791533) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one
PubChem CID11791533
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(c2ccccc2)C1=O
InChIInChI=1S/C14H16O4/c1-3-17-11-12(15)14(16,13(11)18-4-2)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3
InChIKeyWRNNVMFROFNBNS-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one (CID 11791533) is 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one is CCOC1=C(OCC)C(O)(c2ccccc2)C1=O.
What is the InChIKey of 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one?
The InChIKey is WRNNVMFROFNBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-17-11-12(15)14(16,13(11)18-4-2)10-8-6-5-7-9-10/h5-9,16H,3-4H2,1-2H3.
What are the key properties of 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one?
2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hydroxy-4-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 11791533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).