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

C13H18O4 — CID 71507231

IUPAC2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione
SMILESCC#CC(C(C)C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O4/c1-6-7-9(8(2)3)10-11(14)16-13(4,5)17-12(10)15/h8-10H,1-5H3
InChIKeyIKAFHKGOFOGRKG-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.73
Rot. Bonds2

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

2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione (PubChem CID 71507231) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione
PubChem CID71507231
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione
SMILESCC#CC(C(C)C)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O4/c1-6-7-9(8(2)3)10-11(14)16-13(4,5)17-12(10)15/h8-10H,1-5H3
InChIKeyIKAFHKGOFOGRKG-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.73
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-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione (CID 71507231) is 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione is CC#CC(C(C)C)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione?
The InChIKey is IKAFHKGOFOGRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-7-9(8(2)3)10-11(14)16-13(4,5)17-12(10)15/h8-10H,1-5H3.
What are the key properties of 2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione has a molecular weight of 238.28 g/mol, XLogP of 1.73, 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-(2-methylhex-4-yn-3-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71507231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).