2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol

C47H92O14 — CID 6437547

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol

2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol (PubChem CID 6437547) has the molecular formula C47H92O14 and a molecular weight of 881.24 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol
• PubChem CID: 6437547
• Molecular Formula: C47H92O14
• Molecular Weight: 881.24 g/mol
• Exact Mass: 880.65
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol
• SMILES: CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.OCC(CO)(CO)CO
• InChI: InChI=1S/C18H36O2.C18H36O.C6H8O7.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);9-10,19H,2-8,11-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);6-9H,1-4H2/b;10-9-
• InChIKey: HLBBIPQMFTWDLL-DWEHOVEISA-N
• XLogP: 9.04
• TPSA: 270.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.24
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol (CID 6437547) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol?

The InChIKey is HLBBIPQMFTWDLL-DWEHOVEISA-N. The full InChI is InChI=1S/C18H36O2.C18H36O.C6H8O7.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);9-10,19H,2-8,11-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);6-9H,1-4H2/b;10-9-;;.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol?

2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol has a molecular weight of 881.24 g/mol, XLogP of 9.04, 40 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-hydroxypropane-1,2,3-tricarboxylic acid;octadecanoic acid;(Z)-octadec-9-en-1-ol is sourced from PubChem (CID 6437547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).