propane-1,2,3-triol;tris(tetradec-9-enoic acid)

C45H86O9 — CID 173239402

IUPACpropane-1,2,3-triol;tris(tetradec-9-enoic acid)
SMILESCCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C14H26O2.C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;4-1-3(6)2-5/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);3-6H,1-2H2
InChIKeyKACATSMLGKPEIS-UHFFFAOYSA-N
MW771.17 g/mol
LogP11.98
Rot. Bonds35

About propane-1,2,3-triol;tris(tetradec-9-enoic acid)

propane-1,2,3-triol;tris(tetradec-9-enoic acid) (PubChem CID 173239402) has the molecular formula C45H86O9 and a molecular weight of 771.17 g/mol. Its IUPAC name is propane-1,2,3-triol;tris(tetradec-9-enoic acid).

Molecular Properties

Compound Namepropane-1,2,3-triol;tris(tetradec-9-enoic acid)
PubChem CID173239402
Molecular FormulaC45H86O9
Molecular Weight771.17 g/mol
Exact Mass770.63
IUPAC Namepropane-1,2,3-triol;tris(tetradec-9-enoic acid)
SMILESCCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/3C14H26O2.C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;4-1-3(6)2-5/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);3-6H,1-2H2
InChIKeyKACATSMLGKPEIS-UHFFFAOYSA-N
XLogP11.98
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.17
LogP ≤ 511.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;tris(tetradec-9-enoic acid)?
The IUPAC name of propane-1,2,3-triol;tris(tetradec-9-enoic acid) (CID 173239402) is propane-1,2,3-triol;tris(tetradec-9-enoic acid).
What is the SMILES notation for propane-1,2,3-triol;tris(tetradec-9-enoic acid)?
The canonical SMILES for propane-1,2,3-triol;tris(tetradec-9-enoic acid) is CCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.CCCCC=CCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;tris(tetradec-9-enoic acid)?
The InChIKey is KACATSMLGKPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H26O2.C3H8O3/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;4-1-3(6)2-5/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);3-6H,1-2H2.
What are the key properties of propane-1,2,3-triol;tris(tetradec-9-enoic acid)?
propane-1,2,3-triol;tris(tetradec-9-enoic acid) has a molecular weight of 771.17 g/mol, XLogP of 11.98, 35 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;tris(tetradec-9-enoic acid) is sourced from PubChem (CID 173239402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).