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

C16H36O14 — CID 173446571

IUPACacetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.3C2H4O2/c2*6-1-5(2-7,3-8)4-9;3*1-2(3)4/h2*6-9H,1-4H2;3*1H3,(H,3,4)
InChIKeyRGTYCGHZERUBMU-UHFFFAOYSA-N
MW452.45 g/mol
LogP-3.84
Rot. Bonds8

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

acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol) (PubChem CID 173446571) has the molecular formula C16H36O14 and a molecular weight of 452.45 g/mol. Its IUPAC name is acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol).

Molecular Properties

Compound Nameacetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
PubChem CID173446571
Molecular FormulaC16H36O14
Molecular Weight452.45 g/mol
Exact Mass452.21
IUPAC Nameacetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.3C2H4O2/c2*6-1-5(2-7,3-8)4-9;3*1-2(3)4/h2*6-9H,1-4H2;3*1H3,(H,3,4)
InChIKeyRGTYCGHZERUBMU-UHFFFAOYSA-N
XLogP-3.84
TPSA273.74 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.45
LogP ≤ 5-3.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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Related Compounds

acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxyethane
CID 174687699
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
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
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(oxaldehydic acid)
CID 173242555
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)?
The IUPAC name of acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol) (CID 173446571) is acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol).
What is the SMILES notation for acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)?
The canonical SMILES for acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol) is CC(=O)O.CC(=O)O.CC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)?
The InChIKey is RGTYCGHZERUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.3C2H4O2/c2*6-1-5(2-7,3-8)4-9;3*1-2(3)4/h2*6-9H,1-4H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)?
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol) has a molecular weight of 452.45 g/mol, XLogP of -3.84, 8 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol) is sourced from PubChem (CID 173446571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).