propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid

C63H126O5 — CID 175217551

IUPACpropane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O.OCC(O)CO
InChIInChI=1S/C60H118O2.C3H8O3/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-58(54-50-46-42-38-34-30-26-22-18-14-10-6-2)60(59(61)62,56-52-48-44-40-36-31-27-23-19-15-11-7-3)57-53-49-45-41-37-32-28-24-20-16-12-8-4;4-1-3(6)2-5/h33,35,58H,5-32,34,36-57H2,1-4H3,(H,61,62);3-6H,1-2H2/b35-33-;
InChIKeyUNWZXVXVUDKRDW-PQOZSZIVSA-N
MW963.70 g/mol
LogP20.54
Rot. Bonds56

About propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid

propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid (PubChem CID 175217551) has the molecular formula C63H126O5 and a molecular weight of 963.70 g/mol. Its IUPAC name is propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid.

Molecular Properties

Compound Namepropane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
PubChem CID175217551
Molecular FormulaC63H126O5
Molecular Weight963.70 g/mol
Exact Mass962.96
IUPAC Namepropane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O.OCC(O)CO
InChIInChI=1S/C60H118O2.C3H8O3/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-58(54-50-46-42-38-34-30-26-22-18-14-10-6-2)60(59(61)62,56-52-48-44-40-36-31-27-23-19-15-11-7-3)57-53-49-45-41-37-32-28-24-20-16-12-8-4;4-1-3(6)2-5/h33,35,58H,5-32,34,36-57H2,1-4H3,(H,61,62);3-6H,1-2H2/b35-33-;
InChIKeyUNWZXVXVUDKRDW-PQOZSZIVSA-N
XLogP20.54
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds56
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.70
LogP ≤ 520.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid with MolForge

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Related Compounds

(Z)-2,2,3-tris(hydroxymethyl)tetradec-9-enoic acid
CID 88831082
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
octadec-9-ene-1,2-diol
CID 139720566
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
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
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
CID 88550484

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid?
The IUPAC name of propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid (CID 175217551) is propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid.
What is the SMILES notation for propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid?
The canonical SMILES for propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCC(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid?
The InChIKey is UNWZXVXVUDKRDW-PQOZSZIVSA-N. The full InChI is InChI=1S/C60H118O2.C3H8O3/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-58(54-50-46-42-38-34-30-26-22-18-14-10-6-2)60(59(61)62,56-52-48-44-40-36-31-27-23-19-15-11-7-3)57-53-49-45-41-37-32-28-24-20-16-12-8-4;4-1-3(6)2-5/h33,35,58H,5-32,34,36-57H2,1-4H3,(H,61,62);3-6H,1-2H2/b35-33-;.
What are the key properties of propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid?
propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid has a molecular weight of 963.70 g/mol, XLogP of 20.54, 56 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;(Z)-2,2,3-tri(tetradecyl)octadec-9-enoic acid is sourced from PubChem (CID 175217551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).