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

C9H12O4 — CID 14638420

IUPAC2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one
SMILESCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3
InChIKeyCDQMLNRLRZIRNW-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds2

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

2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one (PubChem CID 14638420) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one
PubChem CID14638420
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one
SMILESCC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C9H12O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3
InChIKeyCDQMLNRLRZIRNW-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one (CID 14638420) is 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one is CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one?
The InChIKey is CDQMLNRLRZIRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)4-7-5-8(11)13-9(2,3)12-7/h5H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxin-4-one is sourced from PubChem (CID 14638420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).