4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C17H20O4 — CID 101411965

IUPAC4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C#CC2C=CC=C2)C1=O
InChIInChI=1S/C17H20O4/c1-11(2)20-14-15(18)17(19,16(14)21-12(3)4)10-9-13-7-5-6-8-13/h5-8,11-13,19H,1-4H3
InChIKeyPJICXWUNQCXVOM-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.11
Rot. Bonds4

About 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 101411965) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID101411965
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C#CC2C=CC=C2)C1=O
InChIInChI=1S/C17H20O4/c1-11(2)20-14-15(18)17(19,16(14)21-12(3)4)10-9-13-7-5-6-8-13/h5-8,11-13,19H,1-4H3
InChIKeyPJICXWUNQCXVOM-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 101411965) is 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C#CC2C=CC=C2)C1=O.
What is the InChIKey of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is PJICXWUNQCXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11(2)20-14-15(18)17(19,16(14)21-12(3)4)10-9-13-7-5-6-8-13/h5-8,11-13,19H,1-4H3.
What are the key properties of 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 288.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 101411965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).