dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate

C11H18O6 — CID 75090382

IUPACdimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H18O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h7-8H,5-6H2,1-4H3
InChIKeyJVFPBJIPEQZROS-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.49
Rot. Bonds4

About dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate

dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate (PubChem CID 75090382) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
PubChem CID75090382
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namedimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
SMILESCOC(=O)C(CC1COC(C)(C)O1)C(=O)OC
InChIInChI=1S/C11H18O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h7-8H,5-6H2,1-4H3
InChIKeyJVFPBJIPEQZROS-UHFFFAOYSA-N
XLogP0.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.49
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 dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate (CID 75090382) is dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate is COC(=O)C(CC1COC(C)(C)O1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate?
The InChIKey is JVFPBJIPEQZROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-11(2)16-6-7(17-11)5-8(9(12)14-3)10(13)15-4/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate?
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate is sourced from PubChem (CID 75090382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).