5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H28O4 — CID 10498480

IUPAC5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C/C=C/C2CCCCC2)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C22H28O4/c1-21(2)25-19(23)22(20(24)26-21,16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h4,7-9,12-14,17H,3,5-6,10-11,15-16H2,1-2H3/b14-9+
InChIKeyQKNLQECOGAPALQ-NTEUORMPSA-N
MW356.46 g/mol
LogP4.58
Rot. Bonds5

About 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10498480) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10498480
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C/C=C/C2CCCCC2)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C22H28O4/c1-21(2)25-19(23)22(20(24)26-21,16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h4,7-9,12-14,17H,3,5-6,10-11,15-16H2,1-2H3/b14-9+
InChIKeyQKNLQECOGAPALQ-NTEUORMPSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10498480) is 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C/C=C/C2CCCCC2)(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QKNLQECOGAPALQ-NTEUORMPSA-N. The full InChI is InChI=1S/C22H28O4/c1-21(2)25-19(23)22(20(24)26-21,16-18-12-7-4-8-13-18)15-9-14-17-10-5-3-6-11-17/h4,7-9,12-14,17H,3,5-6,10-11,15-16H2,1-2H3/b14-9+.
What are the key properties of 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 356.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-[(E)-3-cyclohexylprop-2-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10498480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).