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

C93H200O33 — CID 160909633

IUPAChexakis(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.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/6C12H24O2.7C3H8O3/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h6*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2
InChIKeySQPIAAYHJAYNKQ-UHFFFAOYSA-N
MW1846.59 g/mol
LogP12.27
Rot. Bonds74

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

hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol) (PubChem CID 160909633) has the molecular formula C93H200O33 and a molecular weight of 1846.59 g/mol. Its IUPAC name is hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol).

Molecular Properties

Compound Namehexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
PubChem CID160909633
Molecular FormulaC93H200O33
Molecular Weight1846.59 g/mol
Exact Mass1845.40
IUPAC Namehexakis(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.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/6C12H24O2.7C3H8O3/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h6*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2
InChIKeySQPIAAYHJAYNKQ-UHFFFAOYSA-N
XLogP12.27
TPSA648.63 Ų
H-Bond Donors27
H-Bond Acceptors27
Rotatable Bonds74
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.59
LogP ≤ 512.27
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1027

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
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
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 hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The IUPAC name of hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol) (CID 160909633) is hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol).
What is the SMILES notation for hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The canonical SMILES for hexakis(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.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 hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
The InChIKey is SQPIAAYHJAYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H24O2.7C3H8O3/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14;7*4-1-3(6)2-5/h6*2-11H2,1H3,(H,13,14);7*3-6H,1-2H2.
What are the key properties of hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)?
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol) has a molecular weight of 1846.59 g/mol, XLogP of 12.27, 74 rotatable bonds, 27 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol) is sourced from PubChem (CID 160909633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).