2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol

C23H38O13 — CID 45157523

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol (PubChem CID 45157523) has the molecular formula C23H38O13 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol.

Molecular Properties

• Compound Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
• PubChem CID: 45157523
• Molecular Formula: C23H38O13
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
• SMILES: CCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O.OCCCO
• InChI: InChI=1S/C8H6O4.C6H10O4.C6H14O3.C3H8O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;4-2-1-3-5/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;4-5H,1-3H2
• InChIKey: BGQIAXFADSFDJA-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 250.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol (CID 45157523) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol.

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

The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol is CCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1ccccc1C(=O)O.OCCCO.

What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol?

The InChIKey is BGQIAXFADSFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C6H14O3.C3H8O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9;4-2-1-3-5/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3;4-5H,1-3H2.

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol has a molecular weight of 522.54 g/mol, XLogP of 0.52, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol is sourced from PubChem (CID 45157523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).