2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione

C9H14O4 — CID 12646879

IUPAC2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione
SMILESCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h6H,4-5H2,1-3H3
InChIKeyVMKQSTDMALVVHU-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.24
Rot. Bonds2

About 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione

2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione (PubChem CID 12646879) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione
PubChem CID12646879
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione
SMILESCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h6H,4-5H2,1-3H3
InChIKeyVMKQSTDMALVVHU-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione (CID 12646879) is 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione is CCCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione?
The InChIKey is VMKQSTDMALVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-7(10)12-9(2,3)13-8(6)11/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-propyl-1,3-dioxane-4,6-dione has a molecular weight of 186.21 g/mol, XLogP of 1.24, 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-propyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 12646879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).