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

C9H14O3 — CID 69478140

IUPAC4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one
SMILESCC1=C(C(C)C)OC(=O)OC1C
InChIInChI=1S/C9H14O3/c1-5(2)8-6(3)7(4)11-9(10)12-8/h5,7H,1-4H3
InChIKeyFCNSTRJSDWXREZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.47
Rot. Bonds1

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

4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one (PubChem CID 69478140) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one
PubChem CID69478140
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one
SMILESCC1=C(C(C)C)OC(=O)OC1C
InChIInChI=1S/C9H14O3/c1-5(2)8-6(3)7(4)11-9(10)12-8/h5,7H,1-4H3
InChIKeyFCNSTRJSDWXREZ-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one?
The IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one (CID 69478140) is 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one?
The canonical SMILES for 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one is CC1=C(C(C)C)OC(=O)OC1C.
What is the InChIKey of 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one?
The InChIKey is FCNSTRJSDWXREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)8-6(3)7(4)11-9(10)12-8/h5,7H,1-4H3.
What are the key properties of 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one?
4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-propan-2-yl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 69478140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).