2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione

C13H18O5 — CID 11139676

IUPAC2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CC2CCCCC2=O)C(=O)O1
InChIInChI=1S/C13H18O5/c1-13(2)17-11(15)9(12(16)18-13)7-8-5-3-4-6-10(8)14/h8-9H,3-7H2,1-2H3
InChIKeyDOHIIULBWWQLDG-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.59
Rot. Bonds2

About 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione (PubChem CID 11139676) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione
PubChem CID11139676
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(CC2CCCCC2=O)C(=O)O1
InChIInChI=1S/C13H18O5/c1-13(2)17-11(15)9(12(16)18-13)7-8-5-3-4-6-10(8)14/h8-9H,3-7H2,1-2H3
InChIKeyDOHIIULBWWQLDG-UHFFFAOYSA-N
XLogP1.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione (CID 11139676) is 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(CC2CCCCC2=O)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione?
The InChIKey is DOHIIULBWWQLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-13(2)17-11(15)9(12(16)18-13)7-8-5-3-4-6-10(8)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione has a molecular weight of 254.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-oxocyclohexyl)methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11139676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).