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

C26H48O24 — CID 173039595

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
SMILESO=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.4C4H6O4/c2*6-1-5(2-7,3-8)4-9;4*5-3(6)1-2-4(7)8/h2*6-9H,1-4H2;4*1-2H2,(H,5,6)(H,7,8)
InChIKeyUONIAQFKBSORRS-UHFFFAOYSA-N
MW744.65 g/mol
LogP-4.37
Rot. Bonds20

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid) (PubChem CID 173039595) has the molecular formula C26H48O24 and a molecular weight of 744.65 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
PubChem CID173039595
Molecular FormulaC26H48O24
Molecular Weight744.65 g/mol
Exact Mass744.25
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
SMILESO=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/2C5H12O4.4C4H6O4/c2*6-1-5(2-7,3-8)4-9;4*5-3(6)1-2-4(7)8/h2*6-9H,1-4H2;4*1-2H2,(H,5,6)(H,7,8)
InChIKeyUONIAQFKBSORRS-UHFFFAOYSA-N
XLogP-4.37
TPSA460.24 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.65
LogP ≤ 5-4.37
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(3-sulfanylpropanoic acid)
CID 161074725
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid;tetrakis(3-sulfanylpropanoic acid)
CID 161360029
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
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
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid) (CID 173039595) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid) is O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)?
The InChIKey is UONIAQFKBSORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O4.4C4H6O4/c2*6-1-5(2-7,3-8)4-9;4*5-3(6)1-2-4(7)8/h2*6-9H,1-4H2;4*1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid) has a molecular weight of 744.65 g/mol, XLogP of -4.37, 20 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid) is sourced from PubChem (CID 173039595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).