decanedioic acid;hexakis(propane-1,2,3-triol)

C28H66O22 — CID 157296752

IUPACdecanedioic acid;hexakis(propane-1,2,3-triol)
SMILESO=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C10H18O4.6C3H8O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;6*4-1-3(6)2-5/h1-8H2,(H,11,12)(H,13,14);6*3-6H,1-2H2
InChIKeyBBKYYJLHXALTHU-UHFFFAOYSA-N
MW754.81 g/mol
LogP-7.73
Rot. Bonds21

About decanedioic acid;hexakis(propane-1,2,3-triol)

decanedioic acid;hexakis(propane-1,2,3-triol) (PubChem CID 157296752) has the molecular formula C28H66O22 and a molecular weight of 754.81 g/mol. Its IUPAC name is decanedioic acid;hexakis(propane-1,2,3-triol).

Molecular Properties

Compound Namedecanedioic acid;hexakis(propane-1,2,3-triol)
PubChem CID157296752
Molecular FormulaC28H66O22
Molecular Weight754.81 g/mol
Exact Mass754.40
IUPAC Namedecanedioic acid;hexakis(propane-1,2,3-triol)
SMILESO=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C10H18O4.6C3H8O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;6*4-1-3(6)2-5/h1-8H2,(H,11,12)(H,13,14);6*3-6H,1-2H2
InChIKeyBBKYYJLHXALTHU-UHFFFAOYSA-N
XLogP-7.73
TPSA438.74 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.81
LogP ≤ 5-7.73
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
decanedioic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 160502483
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;hexakis(propane-1,2,3-triol)?
The IUPAC name of decanedioic acid;hexakis(propane-1,2,3-triol) (CID 157296752) is decanedioic acid;hexakis(propane-1,2,3-triol).
What is the SMILES notation for decanedioic acid;hexakis(propane-1,2,3-triol)?
The canonical SMILES for decanedioic acid;hexakis(propane-1,2,3-triol) is O=C(O)CCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of decanedioic acid;hexakis(propane-1,2,3-triol)?
The InChIKey is BBKYYJLHXALTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.6C3H8O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;6*4-1-3(6)2-5/h1-8H2,(H,11,12)(H,13,14);6*3-6H,1-2H2.
What are the key properties of decanedioic acid;hexakis(propane-1,2,3-triol)?
decanedioic acid;hexakis(propane-1,2,3-triol) has a molecular weight of 754.81 g/mol, XLogP of -7.73, 21 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;hexakis(propane-1,2,3-triol) is sourced from PubChem (CID 157296752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).