4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one

C9H12O5 — CID 166746935

IUPAC4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
SMILESCC1CC(C2CCOC(=O)O2)OC1=O
InChIInChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3
InChIKeyPENLVCZMNXBLSR-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.86
Rot. Bonds1

About 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one

4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one (PubChem CID 166746935) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
PubChem CID166746935
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one
SMILESCC1CC(C2CCOC(=O)O2)OC1=O
InChIInChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3
InChIKeyPENLVCZMNXBLSR-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The IUPAC name of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one (CID 166746935) is 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one.
What is the SMILES notation for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The canonical SMILES for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one is CC1CC(C2CCOC(=O)O2)OC1=O.
What is the InChIKey of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
The InChIKey is PENLVCZMNXBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5-4-7(13-8(5)10)6-2-3-12-9(11)14-6/h5-7H,2-4H2,1H3.
What are the key properties of 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one?
4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one has a molecular weight of 200.19 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-5-oxooxolan-2-yl)-1,3-dioxan-2-one is sourced from PubChem (CID 166746935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).