dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate

C11H16O6 — CID 140996041

IUPACdipropan-2-yl 1,3-dioxole-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)OC=CO1
InChIInChI=1S/C11H16O6/c1-7(2)16-9(12)11(14-5-6-15-11)10(13)17-8(3)4/h5-8H,1-4H3
InChIKeyXDESAIJQQADSHK-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.10
Rot. Bonds4

About dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate

dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate (PubChem CID 140996041) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 1,3-dioxole-2,2-dicarboxylate
PubChem CID140996041
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namedipropan-2-yl 1,3-dioxole-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)OC=CO1
InChIInChI=1S/C11H16O6/c1-7(2)16-9(12)11(14-5-6-15-11)10(13)17-8(3)4/h5-8H,1-4H3
InChIKeyXDESAIJQQADSHK-UHFFFAOYSA-N
XLogP1.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate (CID 140996041) is dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)OC=CO1.
What is the InChIKey of dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate?
The InChIKey is XDESAIJQQADSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(2)16-9(12)11(14-5-6-15-11)10(13)17-8(3)4/h5-8H,1-4H3.
What are the key properties of dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate?
dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 1,3-dioxole-2,2-dicarboxylate is sourced from PubChem (CID 140996041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).