diethyl 2-(hydroxymethyl)-2-methylpropanedioate

C9H16O5 — CID 11171718

IUPACdiethyl 2-(hydroxymethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CO)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-7(11)9(3,6-10)8(12)14-5-2/h10H,4-6H2,1-3H3
InChIKeyJSAJNHHEMXTZIP-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds5

About diethyl 2-(hydroxymethyl)-2-methylpropanedioate

diethyl 2-(hydroxymethyl)-2-methylpropanedioate (PubChem CID 11171718) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is diethyl 2-(hydroxymethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(hydroxymethyl)-2-methylpropanedioate
PubChem CID11171718
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namediethyl 2-(hydroxymethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CO)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-7(11)9(3,6-10)8(12)14-5-2/h10H,4-6H2,1-3H3
InChIKeyJSAJNHHEMXTZIP-UHFFFAOYSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 diethyl 2-(hydroxymethyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(hydroxymethyl)-2-methylpropanedioate (CID 11171718) is diethyl 2-(hydroxymethyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(hydroxymethyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(hydroxymethyl)-2-methylpropanedioate is CCOC(=O)C(C)(CO)C(=O)OCC.
What is the InChIKey of diethyl 2-(hydroxymethyl)-2-methylpropanedioate?
The InChIKey is JSAJNHHEMXTZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-13-7(11)9(3,6-10)8(12)14-5-2/h10H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(hydroxymethyl)-2-methylpropanedioate?
diethyl 2-(hydroxymethyl)-2-methylpropanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(hydroxymethyl)-2-methylpropanedioate is sourced from PubChem (CID 11171718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).