5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H18O4 — CID 68503509

IUPAC5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C#Cc2ccccc2)C2CC2)C(=O)O1
InChIInChI=1S/C18H18O4/c1-18(2)21-16(19)15(17(20)22-18)14(13-9-10-13)11-8-12-6-4-3-5-7-12/h3-7,13-15H,9-10H2,1-2H3
InChIKeyXVMGHYDBBJLBBW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.52
Rot. Bonds2

About 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 68503509) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID68503509
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(C#Cc2ccccc2)C2CC2)C(=O)O1
InChIInChI=1S/C18H18O4/c1-18(2)21-16(19)15(17(20)22-18)14(13-9-10-13)11-8-12-6-4-3-5-7-12/h3-7,13-15H,9-10H2,1-2H3
InChIKeyXVMGHYDBBJLBBW-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 68503509) is 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(C#Cc2ccccc2)C2CC2)C(=O)O1.
What is the InChIKey of 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XVMGHYDBBJLBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-18(2)21-16(19)15(17(20)22-18)14(13-9-10-13)11-8-12-6-4-3-5-7-12/h3-7,13-15H,9-10H2,1-2H3.
What are the key properties of 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 298.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyl-3-phenylprop-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 68503509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).