2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)

C17H32O11 — CID 172739717

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C3H4O2.C3H8O/c6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;1-2-3-4/h6-9H,1-4H2;3*2H,1H2,(H,4,5);4H,2-3H2,1H3
InChIKeyIXURRCPTNPMEMN-UHFFFAOYSA-N
MW412.43 g/mol
LogP-0.90
Rot. Bonds8

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

2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid) (PubChem CID 172739717) has the molecular formula C17H32O11 and a molecular weight of 412.43 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
PubChem CID172739717
Molecular FormulaC17H32O11
Molecular Weight412.43 g/mol
Exact Mass412.19
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCO.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.3C3H4O2.C3H8O/c6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;1-2-3-4/h6-9H,1-4H2;3*2H,1H2,(H,4,5);4H,2-3H2,1H3
InChIKeyIXURRCPTNPMEMN-UHFFFAOYSA-N
XLogP-0.90
TPSA213.05 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 5-0.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
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;phosphoric acid;prop-2-enoic acid
CID 175094924
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
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
ethanol;prop-2-enoic acid
CID 159350313
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
hexane;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 88673910

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid) (CID 172739717) is 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.CCCO.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)?
The InChIKey is IXURRCPTNPMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.3C3H4O2.C3H8O/c6-1-5(2-7,3-8)4-9;3*1-2-3(4)5;1-2-3-4/h6-9H,1-4H2;3*2H,1H2,(H,4,5);4H,2-3H2,1H3.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid) has a molecular weight of 412.43 g/mol, XLogP of -0.90, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;propan-1-ol;tris(prop-2-enoic acid) is sourced from PubChem (CID 172739717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).