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

C28H42F6O20 — CID 173295517

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.6C3H3FO2/c2*6-1-5(2-7,3-8)4-9;6*1-2(4)3(5)6/h2*6-9H,1-4H2;6*1H2,(H,5,6)
InChIKeySSGXENXWOGYQOL-UHFFFAOYSA-N
MW812.61 g/mol
LogP-0.79
Rot. Bonds14

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid) (PubChem CID 173295517) has the molecular formula C28H42F6O20 and a molecular weight of 812.61 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)
PubChem CID173295517
Molecular FormulaC28H42F6O20
Molecular Weight812.61 g/mol
Exact Mass812.22
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.6C3H3FO2/c2*6-1-5(2-7,3-8)4-9;6*1-2(4)3(5)6/h2*6-9H,1-4H2;6*1H2,(H,5,6)
InChIKeySSGXENXWOGYQOL-UHFFFAOYSA-N
XLogP-0.79
TPSA385.64 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.61
LogP ≤ 5-0.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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;2-fluoroprop-2-enoic acid
CID 88836641
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 bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid) (CID 173295517) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid) is C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)?
The InChIKey is SSGXENXWOGYQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.6C3H3FO2/c2*6-1-5(2-7,3-8)4-9;6*1-2(4)3(5)6/h2*6-9H,1-4H2;6*1H2,(H,5,6).
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid) has a molecular weight of 812.61 g/mol, XLogP of -0.79, 14 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-fluoroprop-2-enoic acid) is sourced from PubChem (CID 173295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).