2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol

C40H92O15 — CID 157096786

About 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol

2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol (PubChem CID 157096786) has the molecular formula C40H92O15 and a molecular weight of 813.16 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol
• PubChem CID: 157096786
• Molecular Formula: C40H92O15
• Molecular Weight: 813.16 g/mol
• Exact Mass: 812.64
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol
• SMILES: CCCCCCCCCCCCCCCCCCO.CO.OCC(CO)(CO)CO.OCCCCCCO.OCCOCCO.OCCOCCOCCO
• InChI: InChI=1S/C18H38O.C6H14O4.C6H14O2.C5H12O4.C4H10O3.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-1-3-9-5-6-10-4-2-8;7-5-3-1-2-4-6-8;6-1-5(2-7,3-8)4-9;5-1-3-7-4-2-6;1-2/h19H,2-18H2,1H3;7-8H,1-6H2;7-8H,1-6H2;6-9H,1-4H2;5-6H,1-4H2;2H,1H3
• InChIKey: AFHLFBRAUWBAFJ-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 270.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.16
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol (CID 157096786) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.CO.OCC(CO)(CO)CO.OCCCCCCO.OCCOCCO.OCCOCCOCCO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol?

The InChIKey is AFHLFBRAUWBAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C6H14O4.C6H14O2.C5H12O4.C4H10O3.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-1-3-9-5-6-10-4-2-8;7-5-3-1-2-4-6-8;6-1-5(2-7,3-8)4-9;5-1-3-7-4-2-6;1-2/h19H,2-18H2,1H3;7-8H,1-6H2;7-8H,1-6H2;6-9H,1-4H2;5-6H,1-4H2;2H,1H3.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol?

2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol has a molecular weight of 813.16 g/mol, XLogP of 2.31, 36 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;2-(2-hydroxyethoxy)ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;methanol;octadecan-1-ol is sourced from PubChem (CID 157096786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).