6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

C9H14O4 — CID 14638421

IUPAC6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5-6,10H,4H2,1-3H3
InChIKeyQFQPMOQBTIOSKZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.95
Rot. Bonds2

About 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one

6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14638421) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14638421
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5-6,10H,4H2,1-3H3
InChIKeyQFQPMOQBTIOSKZ-UHFFFAOYSA-N
XLogP0.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 14638421) is 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is CC(O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is QFQPMOQBTIOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5-6,10H,4H2,1-3H3.
What are the key properties of 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 186.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14638421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).