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

C8H15FO6 — CID 88836641

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid
SMILESC=C(F)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H3FO2/c6-1-5(2-7,3-8)4-9;1-2(4)3(5)6/h6-9H,1-4H2;1H2,(H,5,6)
InChIKeyWGPOTBBVVMEIOX-UHFFFAOYSA-N
MW226.20 g/mol
LogP-1.50
Rot. Bonds5

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

2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid (PubChem CID 88836641) has the molecular formula C8H15FO6 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid
PubChem CID88836641
Molecular FormulaC8H15FO6
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid
SMILESC=C(F)C(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.C3H3FO2/c6-1-5(2-7,3-8)4-9;1-2(4)3(5)6/h6-9H,1-4H2;1H2,(H,5,6)
InChIKeyWGPOTBBVVMEIOX-UHFFFAOYSA-N
XLogP-1.50
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)
CID 173295517
2-fluoroprop-2-enoic acid;hydrochloride
CID 87142297
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
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;octakis(prop-2-enoic acid)
CID 162108316
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);undecakis(prop-2-enoic acid)
CID 173334084
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
CID 67645342
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid (CID 88836641) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid is C=C(F)C(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid?
The InChIKey is WGPOTBBVVMEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.C3H3FO2/c6-1-5(2-7,3-8)4-9;1-2(4)3(5)6/h6-9H,1-4H2;1H2,(H,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid has a molecular weight of 226.20 g/mol, XLogP of -1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2-fluoroprop-2-enoic acid is sourced from PubChem (CID 88836641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).