(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol

C28H56O8 — CID 175940096

IUPAC(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
SMILESCC(O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C22H42O2.C3H8O3.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5;1-2(4)3(5)6/h9-10H,2-8,11-21H2,1H3,(H,23,24);3-6H,1-2H2;2,4H,1H3,(H,5,6)/b10-9-;;
InChIKeyMCLJTZQLBQGNGL-XXAVUKJNSA-N
MW520.75 g/mol
LogP5.45
Rot. Bonds22

About (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol

(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol (PubChem CID 175940096) has the molecular formula C28H56O8 and a molecular weight of 520.75 g/mol. Its IUPAC name is (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
PubChem CID175940096
Molecular FormulaC28H56O8
Molecular Weight520.75 g/mol
Exact Mass520.40
IUPAC Name(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
SMILESCC(O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C22H42O2.C3H8O3.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5;1-2(4)3(5)6/h9-10H,2-8,11-21H2,1H3,(H,23,24);3-6H,1-2H2;2,4H,1H3,(H,5,6)/b10-9-;;
InChIKeyMCLJTZQLBQGNGL-XXAVUKJNSA-N
XLogP5.45
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 55.45
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
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(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
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203

Frequently Asked Questions

What is the IUPAC name of (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol?
The IUPAC name of (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol (CID 175940096) is (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol.
What is the SMILES notation for (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol?
The canonical SMILES for (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol is CC(O)C(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol?
The InChIKey is MCLJTZQLBQGNGL-XXAVUKJNSA-N. The full InChI is InChI=1S/C22H42O2.C3H8O3.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;4-1-3(6)2-5;1-2(4)3(5)6/h9-10H,2-8,11-21H2,1H3,(H,23,24);3-6H,1-2H2;2,4H,1H3,(H,5,6)/b10-9-;;.
What are the key properties of (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol?
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol has a molecular weight of 520.75 g/mol, XLogP of 5.45, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 175940096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).