2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one

C13H24O3 — CID 54229070

IUPAC2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
SMILESCCCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyQHXXWZLTJOQQNF-LLVKDONJSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds4

About 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one

2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one (PubChem CID 54229070) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
PubChem CID54229070
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
SMILESCCCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyQHXXWZLTJOQQNF-LLVKDONJSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one?
The IUPAC name of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one (CID 54229070) is 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one is CCCC(=O)C(C)(C)[C@H]1CCOC(C)(C)O1.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one?
The InChIKey is QHXXWZLTJOQQNF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h11H,6-9H2,1-5H3/t11-/m1/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one?
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one is sourced from PubChem (CID 54229070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).