2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid

C16H32O8 — CID 87081597

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid (PubChem CID 87081597) has the molecular formula C16H32O8 and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
• PubChem CID: 87081597
• Molecular Formula: C16H32O8
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.21
• IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid
• SMILES: CC(=CC(C)C(CO)(CO)CO)C(=O)O.CCC(CO)(CO)CO
• InChI: InChI=1S/C10H18O5.C6H14O3/c1-7(9(14)15)3-8(2)10(4-11,5-12)6-13;1-2-6(3-7,4-8)5-9/h3,8,11-13H,4-6H2,1-2H3,(H,14,15);7-9H,2-5H2,1H3
• InChIKey: GBQMCISEJGCQPB-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 158.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid (CID 87081597) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid.

What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid is CC(=CC(C)C(CO)(CO)CO)C(=O)O.CCC(CO)(CO)CO.

What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

The InChIKey is GBQMCISEJGCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C6H14O3/c1-7(9(14)15)3-8(2)10(4-11,5-12)6-13;1-2-6(3-7,4-8)5-9/h3,8,11-13H,4-6H2,1-2H3,(H,14,15);7-9H,2-5H2,1H3.

What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid?

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid has a molecular weight of 352.42 g/mol, XLogP of -1.02, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;6-hydroxy-5,5-bis(hydroxymethyl)-2,4-dimethylhex-2-enoic acid is sourced from PubChem (CID 87081597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).