2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene

C24H37N3O14 — CID 174588537

About 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene

2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene (PubChem CID 174588537) has the molecular formula C24H37N3O14 and a molecular weight of 591.57 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene.

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene
• PubChem CID: 174588537
• Molecular Formula: C24H37N3O14
• Molecular Weight: 591.57 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene
• SMILES: C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.Cc1ccccc1.N=C=O.N=C=O.NC(=O)O.OCC(CO)(CO)CO
• InChI: InChI=1S/C7H8.C5H12O4.3C3H4O2.CH3NO2.2CHNO/c1-7-5-3-2-4-6-7;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;2-1(3)4;2*2-1-3/h2-6H,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5);2H2,(H,3,4);2*2H
• InChIKey: HIYQQCZRTRVURD-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 337.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene (CID 174588537) is 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene.

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.Cc1ccccc1.N=C=O.N=C=O.NC(=O)O.OCC(CO)(CO)CO.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene?

The InChIKey is HIYQQCZRTRVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H12O4.3C3H4O2.CH3NO2.2CHNO/c1-7-5-3-2-4-6-7;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;2-1(3)4;2*2-1-3/h2-6H,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5);2H2,(H,3,4);2*2H.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene?

2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene has a molecular weight of 591.57 g/mol, XLogP of 0.13, 7 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;carbamic acid;isocyanic acid;tris(prop-2-enoic acid);toluene is sourced from PubChem (CID 174588537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).