2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid

C12H22O9 — CID 88722813

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid (PubChem CID 88722813) has the molecular formula C12H22O9 and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
• PubChem CID: 88722813
• Molecular Formula: C12H22O9
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.13
• IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
• SMILES: C=CC(=O)O.CCC(CO)(CO)CO.O=C(O)CC(=O)O
• InChI: InChI=1S/C6H14O3.C3H4O4.C3H4O2/c1-2-6(3-7,4-8)5-9;4-2(5)1-3(6)7;1-2-3(4)5/h7-9H,2-5H2,1H3;1H2,(H,4,5)(H,6,7);2H,1H2,(H,4,5)
• InChIKey: YPCGEFPVRYRLNJ-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 172.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.30
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid?

The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid (CID 88722813) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid.

What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid?

The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid is C=CC(=O)O.CCC(CO)(CO)CO.O=C(O)CC(=O)O.

What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid?

The InChIKey is YPCGEFPVRYRLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H4O4.C3H4O2/c1-2-6(3-7,4-8)5-9;4-2(5)1-3(6)7;1-2-3(4)5/h7-9H,2-5H2,1H3;1H2,(H,4,5)(H,6,7);2H,1H2,(H,4,5).

What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid?

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid has a molecular weight of 310.30 g/mol, XLogP of -0.84, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid is sourced from PubChem (CID 88722813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).