2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)

C23H40O11 — CID 162192906

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
SMILESC=C(C)C(=O)OCC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C8H14O2.C6H14O3.3C3H4O2/c1-6(2)5-10-8(9)7(3)4;1-2-6(3-7,4-8)5-9;3*1-2-3(4)5/h6H,3,5H2,1-2,4H3;7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyZQNZMBZPVQWFOV-UHFFFAOYSA-N
MW492.56 g/mol
LogP1.89
Rot. Bonds10

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid) (PubChem CID 162192906) has the molecular formula C23H40O11 and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
PubChem CID162192906
Molecular FormulaC23H40O11
Molecular Weight492.56 g/mol
Exact Mass492.26
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
SMILESC=C(C)C(=O)OCC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C8H14O2.C6H14O3.3C3H4O2/c1-6(2)5-10-8(9)7(3)4;1-2-6(3-7,4-8)5-9;3*1-2-3(4)5/h6H,3,5H2,1-2,4H3;7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5)
InChIKeyZQNZMBZPVQWFOV-UHFFFAOYSA-N
XLogP1.89
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid) (CID 162192906) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid) is C=C(C)C(=O)OCC(C)C.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)?
The InChIKey is ZQNZMBZPVQWFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H14O3.3C3H4O2/c1-6(2)5-10-8(9)7(3)4;1-2-6(3-7,4-8)5-9;3*1-2-3(4)5/h6H,3,5H2,1-2,4H3;7-9H,2-5H2,1H3;3*2H,1H2,(H,4,5).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid) has a molecular weight of 492.56 g/mol, XLogP of 1.89, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid) is sourced from PubChem (CID 162192906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).