nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)

C129H272O39 — CID 159219388

IUPACnonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/9C12H24O2.7C3H8O3/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h9*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2
InChIKeyKRMJMWAYGKQKOQ-UHFFFAOYSA-N
MW2447.56 g/mol
LogP24.25
Rot. Bonds104

About nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)

nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol) (PubChem CID 159219388) has the molecular formula C129H272O39 and a molecular weight of 2447.56 g/mol. Its IUPAC name is nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol).

Molecular Properties

Compound Namenonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
PubChem CID159219388
Molecular FormulaC129H272O39
Molecular Weight2447.56 g/mol
Exact Mass2445.93
IUPAC Namenonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/9C12H24O2.7C3H8O3/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h9*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2
InChIKeyKRMJMWAYGKQKOQ-UHFFFAOYSA-N
XLogP24.25
TPSA760.53 Ų
H-Bond Donors30
H-Bond Acceptors30
Rotatable Bonds104
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002447.56
LogP ≤ 524.25
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1030

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
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
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751

Frequently Asked Questions

What is the IUPAC name of nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The IUPAC name of nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol) (CID 159219388) is nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol).
What is the SMILES notation for nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The canonical SMILES for nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol) is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The InChIKey is KRMJMWAYGKQKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/9C12H24O2.7C3H8O3/c9*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h9*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2.
What are the key properties of nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol) has a molecular weight of 2447.56 g/mol, XLogP of 24.25, 104 rotatable bonds, 30 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol) is sourced from PubChem (CID 159219388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).