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

C20H36O9 — CID 162113428

IUPAC2-butyl-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.CCCCC(CO)(CO)CO
InChIInChI=1S/C8H18O3.3C4H6O2/c1-2-3-4-8(5-9,6-10)7-11;3*1-3(2)4(5)6/h9-11H,2-7H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyZGLJZIDHAZXABI-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.08
Rot. Bonds9

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

2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (PubChem CID 162113428) has the molecular formula C20H36O9 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
PubChem CID162113428
Molecular FormulaC20H36O9
Molecular Weight420.50 g/mol
Exact Mass420.24
IUPAC Name2-butyl-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.CCCCC(CO)(CO)CO
InChIInChI=1S/C8H18O3.3C4H6O2/c1-2-3-4-8(5-9,6-10)7-11;3*1-3(2)4(5)6/h9-11H,2-7H2,1H3;3*1H2,2H3,(H,5,6)
InChIKeyZGLJZIDHAZXABI-UHFFFAOYSA-N
XLogP2.08
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)
CID 173169597
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-methylprop-2-enoic acid;octacosane
CID 158715869
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
CID 173132083
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);octadecane
CID 173068798
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2,2-dimethylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);pentanoic acid
CID 174843783
2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 157377719
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The IUPAC name of 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) (CID 162113428) is 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-butyl-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.CCCCC(CO)(CO)CO.
What is the InChIKey of 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
The InChIKey is ZGLJZIDHAZXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3.3C4H6O2/c1-2-3-4-8(5-9,6-10)7-11;3*1-3(2)4(5)6/h9-11H,2-7H2,1H3;3*1H2,2H3,(H,5,6).
What are the key properties of 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)?
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) has a molecular weight of 420.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid) is sourced from PubChem (CID 162113428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).