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

C23H34N2O12 — CID 174878058

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.Cc1ccccc1.N=C=O.N=C=O.OCC(CO)(CO)CO
InChIInChI=1S/C7H8.C5H12O4.3C3H4O2.2CHNO/c1-7-5-3-2-4-6-7;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;2*2-1-3/h2-6H,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5);2*2H
InChIKeyAFHZXCACVYJCDA-UHFFFAOYSA-N
MW530.53 g/mol
LogP0.51
Rot. Bonds7

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

2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene (PubChem CID 174878058) has the molecular formula C23H34N2O12 and a molecular weight of 530.53 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
PubChem CID174878058
Molecular FormulaC23H34N2O12
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.Cc1ccccc1.N=C=O.N=C=O.OCC(CO)(CO)CO
InChIInChI=1S/C7H8.C5H12O4.3C3H4O2.2CHNO/c1-7-5-3-2-4-6-7;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;2*2-1-3/h2-6H,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5);2*2H
InChIKeyAFHZXCACVYJCDA-UHFFFAOYSA-N
XLogP0.51
TPSA274.66 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 50.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene (CID 174878058) is 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;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.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene?
The InChIKey is AFHZXCACVYJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H12O4.3C3H4O2.2CHNO/c1-7-5-3-2-4-6-7;6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;2*2-1-3/h2-6H,1H3;6-9H,1-4H2;3*2H,1H2,(H,4,5);2*2H.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene?
2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene has a molecular weight of 530.53 g/mol, XLogP of 0.51, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;isocyanic acid;tris(prop-2-enoic acid);toluene is sourced from PubChem (CID 174878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).