4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione

C18H18O3 — CID 72696949

IUPAC4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione
SMILESC=CCC1(c2ccccc2)OC(=O)C2=C1C(C)(C)CC2=O
InChIInChI=1S/C18H18O3/c1-4-10-18(12-8-6-5-7-9-12)15-14(16(20)21-18)13(19)11-17(15,2)3/h4-9H,1,10-11H2,2-3H3
InChIKeyXEFDSSQCTRUVOW-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.31
Rot. Bonds3

About 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione

4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione (PubChem CID 72696949) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione.

Molecular Properties

Compound Name4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione
PubChem CID72696949
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione
SMILESC=CCC1(c2ccccc2)OC(=O)C2=C1C(C)(C)CC2=O
InChIInChI=1S/C18H18O3/c1-4-10-18(12-8-6-5-7-9-12)15-14(16(20)21-18)13(19)11-17(15,2)3/h4-9H,1,10-11H2,2-3H3
InChIKeyXEFDSSQCTRUVOW-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione?
The IUPAC name of 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione (CID 72696949) is 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione.
What is the SMILES notation for 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione?
The canonical SMILES for 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione is C=CCC1(c2ccccc2)OC(=O)C2=C1C(C)(C)CC2=O.
What is the InChIKey of 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione?
The InChIKey is XEFDSSQCTRUVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-4-10-18(12-8-6-5-7-9-12)15-14(16(20)21-18)13(19)11-17(15,2)3/h4-9H,1,10-11H2,2-3H3.
What are the key properties of 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione?
4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione has a molecular weight of 282.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-phenyl-3-prop-2-enyl-5H-cyclopenta[c]furan-1,6-dione is sourced from PubChem (CID 72696949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).