bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)

C43H68O30 — CID 173334084

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.11C3H4O2/c2*6-1-5(2-7,3-8)4-9;11*1-2-3(4)5/h2*6-9H,1-4H2;11*2H,1H2,(H,4,5)
InChIKeyPXBVVLBWWGSHNW-UHFFFAOYSA-N
MW1064.99 g/mol
LogP-1.29
Rot. Bonds19

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid) (PubChem CID 173334084) has the molecular formula C43H68O30 and a molecular weight of 1064.99 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
PubChem CID173334084
Molecular FormulaC43H68O30
Molecular Weight1064.99 g/mol
Exact Mass1064.38
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.11C3H4O2/c2*6-1-5(2-7,3-8)4-9;11*1-2-3(4)5/h2*6-9H,1-4H2;11*2H,1H2,(H,4,5)
InChIKeyPXBVVLBWWGSHNW-UHFFFAOYSA-N
XLogP-1.29
TPSA572.14 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.99
LogP ≤ 5-1.29
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid;prop-2-enoic acid
CID 175094924
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
CID 172739717
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(prop-2-enoic acid)
CID 175217671
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;heptakis(prop-2-enoic acid)
CID 175143694
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
2,2-bis(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid;trimethyl phosphate
CID 174679316
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 174613094

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid) (CID 173334084) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)?
The InChIKey is PXBVVLBWWGSHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.11C3H4O2/c2*6-1-5(2-7,3-8)4-9;11*1-2-3(4)5/h2*6-9H,1-4H2;11*2H,1H2,(H,4,5).
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid) has a molecular weight of 1064.99 g/mol, XLogP of -1.29, 19 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid) is sourced from PubChem (CID 173334084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).