tris(hydroxymethyl 2-methylprop-2-enoate);propane

C18H32O9 — CID 157070076

IUPACtris(hydroxymethyl 2-methylprop-2-enoate);propane
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.CCC
InChIInChI=1S/3C5H8O3.C3H8/c3*1-4(2)5(7)8-3-6;1-3-2/h3*6H,1,3H2,2H3;3H2,1-2H3
InChIKeyACIBUJKATLAOTH-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.58
Rot. Bonds6

About tris(hydroxymethyl 2-methylprop-2-enoate);propane

tris(hydroxymethyl 2-methylprop-2-enoate);propane (PubChem CID 157070076) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is tris(hydroxymethyl 2-methylprop-2-enoate);propane.

Molecular Properties

Compound Nametris(hydroxymethyl 2-methylprop-2-enoate);propane
PubChem CID157070076
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Nametris(hydroxymethyl 2-methylprop-2-enoate);propane
SMILESC=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.CCC
InChIInChI=1S/3C5H8O3.C3H8/c3*1-4(2)5(7)8-3-6;1-3-2/h3*6H,1,3H2,2H3;3H2,1-2H3
InChIKeyACIBUJKATLAOTH-UHFFFAOYSA-N
XLogP1.58
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 2-methylprop-2-enoate
CID 159274421
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
ethyl 2-methylprop-2-enoate
CID 130475774
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
CID 160775085
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
butanoic acid;hydroxymethyl 2-methylprop-2-enoate;2-methylprop-2-enoyloxymethyl butanoate
CID 159155027
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862

Frequently Asked Questions

What is the IUPAC name of tris(hydroxymethyl 2-methylprop-2-enoate);propane?
The IUPAC name of tris(hydroxymethyl 2-methylprop-2-enoate);propane (CID 157070076) is tris(hydroxymethyl 2-methylprop-2-enoate);propane.
What is the SMILES notation for tris(hydroxymethyl 2-methylprop-2-enoate);propane?
The canonical SMILES for tris(hydroxymethyl 2-methylprop-2-enoate);propane is C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.CCC.
What is the InChIKey of tris(hydroxymethyl 2-methylprop-2-enoate);propane?
The InChIKey is ACIBUJKATLAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8O3.C3H8/c3*1-4(2)5(7)8-3-6;1-3-2/h3*6H,1,3H2,2H3;3H2,1-2H3.
What are the key properties of tris(hydroxymethyl 2-methylprop-2-enoate);propane?
tris(hydroxymethyl 2-methylprop-2-enoate);propane has a molecular weight of 392.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hydroxymethyl 2-methylprop-2-enoate);propane is sourced from PubChem (CID 157070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).