pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)

C52H114O28 — CID 173071493

IUPACpentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)
SMILESCCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/4C8H16O2.5C4H10O4/c4*1-3-5-6-7(4-2)8(9)10;5*5-1-3(7)4(8)2-6/h4*7H,3-6H2,1-2H3,(H,9,10);5*3-8H,1-2H2/t;;;;5*3-,4+
InChIKeyKYSSHXJKFZSQFJ-FLDWTVLHSA-N
MW1187.46 g/mol
LogP-2.39
Rot. Bonds35

About pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)

pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) (PubChem CID 173071493) has the molecular formula C52H114O28 and a molecular weight of 1187.46 g/mol. Its IUPAC name is pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid).

Molecular Properties

Compound Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)
PubChem CID173071493
Molecular FormulaC52H114O28
Molecular Weight1187.46 g/mol
Exact Mass1186.75
IUPAC Namepentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)
SMILESCCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
InChIInChI=1S/4C8H16O2.5C4H10O4/c4*1-3-5-6-7(4-2)8(9)10;5*5-1-3(7)4(8)2-6/h4*7H,3-6H2,1-2H3,(H,9,10);5*3-8H,1-2H2/t;;;;5*3-,4+
InChIKeyKYSSHXJKFZSQFJ-FLDWTVLHSA-N
XLogP-2.39
TPSA553.80 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.46
LogP ≤ 5-2.39
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Analyze pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) with MolForge

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Related Compounds

2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
CID 158862106
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
2-ethylhexanoic acid;hexadecane
CID 174408772
butan-1-ol;2-ethylhexanoic acid;titanium;trihydrate
CID 87479868

Frequently Asked Questions

What is the IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)?
The IUPAC name of pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) (CID 173071493) is pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid).
What is the SMILES notation for pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)?
The canonical SMILES for pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) is CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)?
The InChIKey is KYSSHXJKFZSQFJ-FLDWTVLHSA-N. The full InChI is InChI=1S/4C8H16O2.5C4H10O4/c4*1-3-5-6-7(4-2)8(9)10;5*5-1-3(7)4(8)2-6/h4*7H,3-6H2,1-2H3,(H,9,10);5*3-8H,1-2H2/t;;;;5*3-,4+.
What are the key properties of pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid)?
pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) has a molecular weight of 1187.46 g/mol, XLogP of -2.39, 35 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((2S,3R)-butane-1,2,3,4-tetrol);tetrakis(2-ethylhexanoic acid) is sourced from PubChem (CID 173071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).