2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione

C20H24O4 — CID 134951588

IUPAC2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC#CC(C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H24O4/c1-5-6-7-11-14-20(4,15-12-9-8-10-13-15)16-17(21)23-19(2,3)24-18(16)22/h8-10,12-13,16H,5-7H2,1-4H3
InChIKeyHPDVYOAYSLVTJU-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.59
Rot. Bonds4

About 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione (PubChem CID 134951588) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione
PubChem CID134951588
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC#CC(C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C20H24O4/c1-5-6-7-11-14-20(4,15-12-9-8-10-13-15)16-17(21)23-19(2,3)24-18(16)22/h8-10,12-13,16H,5-7H2,1-4H3
InChIKeyHPDVYOAYSLVTJU-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
2,2-Dimethyl-5-phenyl-1,3-dioxane-4,6-dione
CID 84848
Malonic acid, phenylpropyl-, diethyl ester
CID 140620
Diethyl 2-(1-phenylpropyl)malonate
CID 304579
5-Benzyl-2,2-dimethyl-5-(4-vinylbenzyl)-1,3-dioxane-4,6-dione
CID 44543508
Diethyl dibenzylpropanedioate
CID 222519
dimethyl 2-[(1S)-1-phenylprop-2-enyl]propanedioate
CID 641408
(e)-Dimethyl 2-(1,3-diphenylallyl)malonate
CID 10087616
Propanedioic acid, (1-phenylethyl)-, diethyl ester
CID 10244552
Propanedioic acid, [(1R)-1-phenyl-2-propenyl]-, dimethyl ester
CID 10933853

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione (CID 134951588) is 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione is CCCCC#CC(C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione?
The InChIKey is HPDVYOAYSLVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-6-7-11-14-20(4,15-12-9-8-10-13-15)16-17(21)23-19(2,3)24-18(16)22/h8-10,12-13,16H,5-7H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione has a molecular weight of 328.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-phenyloct-3-yn-2-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 134951588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).