tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C18H32O9 — CID 160565232

IUPACtris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC/C=C\C(=O)O.C/C=C\C(=O)O.C/C=C\C(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.3C4H6O2/c1-2-6(3-7,4-8)5-9;3*1-2-3-4(5)6/h7-9H,2-5H2,1H3;3*2-3H,1H3,(H,5,6)/b;3*3-2-
InChIKeyQZVIZBRAQCOZPJ-ZTPKBSPTSA-N
MW392.45 g/mol
LogP1.30
Rot. Bonds7

About tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol

tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 160565232) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Nametris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID160565232
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Nametris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESC/C=C\C(=O)O.C/C=C\C(=O)O.C/C=C\C(=O)O.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.3C4H6O2/c1-2-6(3-7,4-8)5-9;3*1-2-3-4(5)6/h7-9H,2-5H2,1H3;3*2-3H,1H3,(H,5,6)/b;3*3-2-
InChIKeyQZVIZBRAQCOZPJ-ZTPKBSPTSA-N
XLogP1.30
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 160565232) is tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol is C/C=C\C(=O)O.C/C=C\C(=O)O.C/C=C\C(=O)O.CCC(CO)(CO)CO.
What is the InChIKey of tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QZVIZBRAQCOZPJ-ZTPKBSPTSA-N. The full InChI is InChI=1S/C6H14O3.3C4H6O2/c1-2-6(3-7,4-8)5-9;3*1-2-3-4(5)6/h7-9H,2-5H2,1H3;3*2-3H,1H3,(H,5,6)/b;3*3-2-.
What are the key properties of tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 392.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 160565232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).