3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one

C11H20O3 — CID 68808731

IUPAC3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H20O3/c1-8(12)10(2,3)9-6-7-13-11(4,5)14-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyJAKAKXLREGQPSG-VIFPVBQESA-N
MW200.28 g/mol
LogP2.14
Rot. Bonds2

About 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one

3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one (PubChem CID 68808731) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
PubChem CID68808731
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C11H20O3/c1-8(12)10(2,3)9-6-7-13-11(4,5)14-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyJAKAKXLREGQPSG-VIFPVBQESA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one (CID 68808731) is 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one is CC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one?
The InChIKey is JAKAKXLREGQPSG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O3/c1-8(12)10(2,3)9-6-7-13-11(4,5)14-9/h9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one?
3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one is sourced from PubChem (CID 68808731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).