6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H20O5 — CID 10682497

IUPAC6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CCCC2OCCCO2)O1
InChIInChI=1S/C13H20O5/c1-13(2)17-10(9-11(14)18-13)5-3-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3
InChIKeyTYMHTVJXQXGQJH-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.11
Rot. Bonds4

About 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10682497) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10682497
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CCCC2OCCCO2)O1
InChIInChI=1S/C13H20O5/c1-13(2)17-10(9-11(14)18-13)5-3-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3
InChIKeyTYMHTVJXQXGQJH-UHFFFAOYSA-N
XLogP2.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 10682497) is 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CCCC2OCCCO2)O1.
What is the InChIKey of 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is TYMHTVJXQXGQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-10(9-11(14)18-13)5-3-6-12-15-7-4-8-16-12/h9,12H,3-8H2,1-2H3.
What are the key properties of 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 256.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dioxan-2-yl)propyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10682497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).