2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid

C17H31NO12 — CID 172787675

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.O=[N+]([O-])O
InChIInChI=1S/C5H12O3.3C4H6O2.HNO3/c1-5(2-6,3-7)4-8;3*1-3(2)4(5)6;2-1(3)4/h6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6);(H,2,3,4)
InChIKeyPCVFTGXCOKFSQN-UHFFFAOYSA-N
MW441.43 g/mol
LogP0.56
Rot. Bonds6

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid (PubChem CID 172787675) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid
PubChem CID172787675
Molecular FormulaC17H31NO12
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.O=[N+]([O-])O
InChIInChI=1S/C5H12O3.3C4H6O2.HNO3/c1-5(2-6,3-7)4-8;3*1-3(2)4(5)6;2-1(3)4/h6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6);(H,2,3,4)
InChIKeyPCVFTGXCOKFSQN-UHFFFAOYSA-N
XLogP0.56
TPSA235.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
CID 173247855
2,2-dimethylpropane;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 174523782
bis(2-methylprop-2-enoic acid);2,2,3,3-tetrafluorobutane-1,4-diol
CID 53446164
2-(2,2-dimethylpropyl)-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 157377719
5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
CID 130301213
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
aminomethanol;2-methylprop-2-enoic acid
CID 122684678
methanolate;bis(2-methylprop-2-enoic acid);titanium(2+)
CID 18781400
benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
CID 67645342
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
4-hydroxy-2-methylidenebutanoic acid;nitric acid
CID 175526871

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid (CID 172787675) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.O=[N+]([O-])O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid?
The InChIKey is PCVFTGXCOKFSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.3C4H6O2.HNO3/c1-5(2-6,3-7)4-8;3*1-3(2)4(5)6;2-1(3)4/h6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6);(H,2,3,4).
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid has a molecular weight of 441.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);nitric acid is sourced from PubChem (CID 172787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).