2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)

C21H38O9 — CID 157377719

IUPAC2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(C)CC(CO)(CO)CO
InChIInChI=1S/C9H20O3.3C4H6O2/c1-8(2,3)4-9(5-10,6-11)7-12;3*1-3(2)4(5)6/h10-12H,4-7H2,1-3H3;3*1H2,2H3,(H,5,6)
InChIKeyBKMYATFIHHICBT-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.33
Rot. Bonds7

About 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)

2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 157377719) has the molecular formula C21H38O9 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
PubChem CID157377719
Molecular FormulaC21H38O9
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(C)CC(CO)(CO)CO
InChIInChI=1S/C9H20O3.3C4H6O2/c1-8(2,3)4-9(5-10,6-11)7-12;3*1-3(2)4(5)6/h10-12H,4-7H2,1-3H3;3*1H2,2H3,(H,5,6)
InChIKeyBKMYATFIHHICBT-UHFFFAOYSA-N
XLogP2.33
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;dodecakis(2-methylprop-2-enoic acid)
CID 173429261
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329
benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
CID 67645342
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (CID 157377719) is 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(C)(C)CC(CO)(CO)CO.
What is the InChIKey of 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The InChIKey is BKMYATFIHHICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3.3C4H6O2/c1-8(2,3)4-9(5-10,6-11)7-12;3*1-3(2)4(5)6/h10-12H,4-7H2,1-3H3;3*1H2,2H3,(H,5,6).
What are the key properties of 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 434.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 157377719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).