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

C11H18O4 — CID 14559529

IUPAC6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-8(12)5-4-6-9-7-10(13)15-11(2,3)14-9/h7-8,12H,4-6H2,1-3H3
InChIKeyLHAFWTIIEMNLTD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.73
Rot. Bonds4

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

6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 14559529) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID14559529
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC(O)CCCC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-8(12)5-4-6-9-7-10(13)15-11(2,3)14-9/h7-8,12H,4-6H2,1-3H3
InChIKeyLHAFWTIIEMNLTD-UHFFFAOYSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 14559529) is 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one is CC(O)CCCC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is LHAFWTIIEMNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(12)5-4-6-9-7-10(13)15-11(2,3)14-9/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one?
6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 214.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypentyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 14559529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).