2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one

C15H28O3 — CID 10400192

IUPAC2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one
SMILESCCC1(CC)OC(=O)C(C(C)C)C(CC)(CC)O1
InChIInChI=1S/C15H28O3/c1-7-14(8-2)12(11(5)6)13(16)17-15(9-3,10-4)18-14/h11-12H,7-10H2,1-6H3
InChIKeyRSRHYKIIXYDGEF-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.91
Rot. Bonds5

About 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one

2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one (PubChem CID 10400192) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one.

Molecular Properties

Compound Name2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one
PubChem CID10400192
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one
SMILESCCC1(CC)OC(=O)C(C(C)C)C(CC)(CC)O1
InChIInChI=1S/C15H28O3/c1-7-14(8-2)12(11(5)6)13(16)17-15(9-3,10-4)18-14/h11-12H,7-10H2,1-6H3
InChIKeyRSRHYKIIXYDGEF-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one?
The IUPAC name of 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one (CID 10400192) is 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one.
What is the SMILES notation for 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one?
The canonical SMILES for 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one is CCC1(CC)OC(=O)C(C(C)C)C(CC)(CC)O1.
What is the InChIKey of 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one?
The InChIKey is RSRHYKIIXYDGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-7-14(8-2)12(11(5)6)13(16)17-15(9-3,10-4)18-14/h11-12H,7-10H2,1-6H3.
What are the key properties of 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one?
2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one has a molecular weight of 256.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetraethyl-5-propan-2-yl-1,3-dioxan-4-one is sourced from PubChem (CID 10400192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).