2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione

C12H20O4 — CID 129229049

IUPAC2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
SMILESCCCCCC1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H20O4/c1-5-6-7-8-12(4)9(13)15-11(2,3)16-10(12)14/h5-8H2,1-4H3
InChIKeySKQHANZODFPVMC-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds4

About 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione

2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione (PubChem CID 129229049) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
PubChem CID129229049
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
SMILESCCCCCC1(C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H20O4/c1-5-6-7-8-12(4)9(13)15-11(2,3)16-10(12)14/h5-8H2,1-4H3
InChIKeySKQHANZODFPVMC-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
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'}

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Related Compounds

(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
ethane;propane;2,2,5,5-tetramethyl-1,3-dioxane-4,6-dione
CID 142877166
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
CID 70869397
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616
5-methylidene-2,2-dipentyl-1,3-dioxane-4,6-dione
CID 139694653
2,2-dimethyl-5-[(E)-non-2-enyl]-5-prop-2-enyl-1,3-dioxane-4,6-dione
CID 141165841

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione (CID 129229049) is 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione is CCCCCC1(C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione?
The InChIKey is SKQHANZODFPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-7-8-12(4)9(13)15-11(2,3)16-10(12)14/h5-8H2,1-4H3.
What are the key properties of 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione?
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione has a molecular weight of 228.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 129229049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).