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

C21H38O4 — CID 56683418

IUPAC2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h18H,4-17H2,1-3H3
InChIKeyVFEMXXKKYLJBLZ-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.92
Rot. Bonds14

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

2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione (PubChem CID 56683418) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione
PubChem CID56683418
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCCCCCCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h18H,4-17H2,1-3H3
InChIKeyVFEMXXKKYLJBLZ-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione (CID 56683418) is 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione is CCCCCCCCCCCCCCCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione?
The InChIKey is VFEMXXKKYLJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)24-21(2,3)25-20(18)23/h18H,4-17H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione has a molecular weight of 354.53 g/mol, XLogP of 5.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-pentadecyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 56683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).