2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione

C19H22O4 — CID 101481582

IUPAC2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C#CC(C(C)C)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H22O4/c1-12(2)15(11-10-14-8-6-13(3)7-9-14)16-17(20)22-19(4,5)23-18(16)21/h6-9,12,15-16H,1-5H3
InChIKeyFPIWJVYVFXNACM-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.07
Rot. Bonds2

About 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione (PubChem CID 101481582) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione
PubChem CID101481582
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C#CC(C(C)C)C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C19H22O4/c1-12(2)15(11-10-14-8-6-13(3)7-9-14)16-17(20)22-19(4,5)23-18(16)21/h6-9,12,15-16H,1-5H3
InChIKeyFPIWJVYVFXNACM-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.07
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 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione (CID 101481582) is 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione is Cc1ccc(C#CC(C(C)C)C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione?
The InChIKey is FPIWJVYVFXNACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-12(2)15(11-10-14-8-6-13(3)7-9-14)16-17(20)22-19(4,5)23-18(16)21/h6-9,12,15-16H,1-5H3.
What are the key properties of 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione has a molecular weight of 314.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-methyl-1-(4-methylphenyl)pent-1-yn-3-yl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101481582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).