5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H30O4 — CID 146347379

IUPAC5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C(CC1C(=O)OC(C)(C)OC1=O)C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O4/c1-18(2)22(17-23-24(27)29-26(3,4)30-25(23)28)21(20-13-9-6-10-14-20)16-15-19-11-7-5-8-12-19/h5-16,18,21-23H,17H2,1-4H3/b16-15+
InChIKeyYNRDWLRPZJMGQM-FOCLMDBBSA-N
MW406.52 g/mol
LogP5.60
Rot. Bonds7

About 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 146347379) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID146347379
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(C)C(CC1C(=O)OC(C)(C)OC1=O)C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O4/c1-18(2)22(17-23-24(27)29-26(3,4)30-25(23)28)21(20-13-9-6-10-14-20)16-15-19-11-7-5-8-12-19/h5-16,18,21-23H,17H2,1-4H3/b16-15+
InChIKeyYNRDWLRPZJMGQM-FOCLMDBBSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 146347379) is 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)C(CC1C(=O)OC(C)(C)OC1=O)C(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YNRDWLRPZJMGQM-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H30O4/c1-18(2)22(17-23-24(27)29-26(3,4)30-25(23)28)21(20-13-9-6-10-14-20)16-15-19-11-7-5-8-12-19/h5-16,18,21-23H,17H2,1-4H3/b16-15+.
What are the key properties of 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 406.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3,5-diphenyl-2-propan-2-ylpent-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 146347379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).