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

C39H88O22 — CID 158659155

IUPACpentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
SMILESC=CC(=O)O.CCCCCCCCCCC.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C11H24.5C5H12O4.C3H4O2/c1-3-5-7-9-11-10-8-6-4-2;5*6-1-5(2-7,3-8)4-9;1-2-3(4)5/h3-11H2,1-2H3;5*6-9H,1-4H2;2H,1H2,(H,4,5)
InChIKeyICNMVPQASQJDRC-UHFFFAOYSA-N
MW909.11 g/mol
LogP-5.50
Rot. Bonds29

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

pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane (PubChem CID 158659155) has the molecular formula C39H88O22 and a molecular weight of 909.11 g/mol. Its IUPAC name is pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane.

Molecular Properties

Compound Namepentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
PubChem CID158659155
Molecular FormulaC39H88O22
Molecular Weight909.11 g/mol
Exact Mass908.58
IUPAC Namepentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
SMILESC=CC(=O)O.CCCCCCCCCCC.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C11H24.5C5H12O4.C3H4O2/c1-3-5-7-9-11-10-8-6-4-2;5*6-1-5(2-7,3-8)4-9;1-2-3(4)5/h3-11H2,1-2H3;5*6-9H,1-4H2;2H,1H2,(H,4,5)
InChIKeyICNMVPQASQJDRC-UHFFFAOYSA-N
XLogP-5.50
TPSA441.90 Ų
H-Bond Donors21
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.11
LogP ≤ 5-5.50
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;dodecyl prop-2-enoate;tris(prop-2-enoic acid)
CID 175253886
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 88673910
2,2-bis(hydroxymethyl)propane-1,3-diol;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
prop-2-enoic acid;trioctylphosphane
CID 158882844
butan-1-ol;prop-2-enoic acid
CID 18402454

Frequently Asked Questions

What is the IUPAC name of pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane?
The IUPAC name of pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane (CID 158659155) is pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane.
What is the SMILES notation for pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane?
The canonical SMILES for pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane is C=CC(=O)O.CCCCCCCCCCC.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane?
The InChIKey is ICNMVPQASQJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.5C5H12O4.C3H4O2/c1-3-5-7-9-11-10-8-6-4-2;5*6-1-5(2-7,3-8)4-9;1-2-3(4)5/h3-11H2,1-2H3;5*6-9H,1-4H2;2H,1H2,(H,4,5).
What are the key properties of pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane?
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane has a molecular weight of 909.11 g/mol, XLogP of -5.50, 29 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane is sourced from PubChem (CID 158659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).