5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one

C9H14O3 — CID 69479847

IUPAC5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one
SMILESCCCC1OC(=O)OC(C)=C1C
InChIInChI=1S/C9H14O3/c1-4-5-8-6(2)7(3)11-9(10)12-8/h8H,4-5H2,1-3H3
InChIKeyXHVBKOHLXOIPGY-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.62
Rot. Bonds2

About 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one

5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one (PubChem CID 69479847) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one
PubChem CID69479847
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one
SMILESCCCC1OC(=O)OC(C)=C1C
InChIInChI=1S/C9H14O3/c1-4-5-8-6(2)7(3)11-9(10)12-8/h8H,4-5H2,1-3H3
InChIKeyXHVBKOHLXOIPGY-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one?
The IUPAC name of 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one (CID 69479847) is 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one?
The canonical SMILES for 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one is CCCC1OC(=O)OC(C)=C1C.
What is the InChIKey of 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one?
The InChIKey is XHVBKOHLXOIPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-8-6(2)7(3)11-9(10)12-8/h8H,4-5H2,1-3H3.
What are the key properties of 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one?
5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-propyl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 69479847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).