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

C46H96O20 — CID 173131245

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/6C6H12O2.2C5H12O4/c6*1-2-3-4-5-6(7)8;2*6-1-5(2-7,3-8)4-9/h6*2-5H2,1H3,(H,7,8);2*6-9H,1-4H2
InChIKeyIZLFFVHZMXSISQ-UHFFFAOYSA-N
MW969.25 g/mol
LogP5.79
Rot. Bonds32

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid) (PubChem CID 173131245) has the molecular formula C46H96O20 and a molecular weight of 969.25 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid).

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
PubChem CID173131245
Molecular FormulaC46H96O20
Molecular Weight969.25 g/mol
Exact Mass968.65
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
SMILESCCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/6C6H12O2.2C5H12O4/c6*1-2-3-4-5-6(7)8;2*6-1-5(2-7,3-8)4-9/h6*2-5H2,1H3,(H,7,8);2*6-9H,1-4H2
InChIKeyIZLFFVHZMXSISQ-UHFFFAOYSA-N
XLogP5.79
TPSA385.64 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.25
LogP ≤ 55.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
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(dodecanoic acid)
CID 86746601
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid) (CID 173131245) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid).
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid) is CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=O)O.CCCCCC(=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(hexanoic acid)?
The InChIKey is IZLFFVHZMXSISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C6H12O2.2C5H12O4/c6*1-2-3-4-5-6(7)8;2*6-1-5(2-7,3-8)4-9/h6*2-5H2,1H3,(H,7,8);2*6-9H,1-4H2.
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid) has a molecular weight of 969.25 g/mol, XLogP of 5.79, 32 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(hexanoic acid) is sourced from PubChem (CID 173131245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).