(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid

C21H40O5 — CID 87968680

IUPAC(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid
SMILESCCCCCCCC(/C=C\CCCCCCCC(=O)O)OCC(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-8-11-14-20(26-18-19(23)17-22)15-12-9-6-5-7-10-13-16-21(24)25/h12,15,19-20,22-23H,2-11,13-14,16-18H2,1H3,(H,24,25)/b15-12-
InChIKeyILXYRYOCAVGEND-QINSGFPZSA-N
MW372.55 g/mol
LogP4.46
Rot. Bonds19

About (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid

(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid (PubChem CID 87968680) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid
PubChem CID87968680
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid
SMILESCCCCCCCC(/C=C\CCCCCCCC(=O)O)OCC(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-8-11-14-20(26-18-19(23)17-22)15-12-9-6-5-7-10-13-16-21(24)25/h12,15,19-20,22-23H,2-11,13-14,16-18H2,1H3,(H,24,25)/b15-12-
InChIKeyILXYRYOCAVGEND-QINSGFPZSA-N
XLogP4.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
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,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262

Frequently Asked Questions

What is the IUPAC name of (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid?
The IUPAC name of (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid (CID 87968680) is (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid.
What is the SMILES notation for (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid?
The canonical SMILES for (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid is CCCCCCCC(/C=C\CCCCCCCC(=O)O)OCC(O)CO.
What is the InChIKey of (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid?
The InChIKey is ILXYRYOCAVGEND-QINSGFPZSA-N. The full InChI is InChI=1S/C21H40O5/c1-2-3-4-8-11-14-20(26-18-19(23)17-22)15-12-9-6-5-7-10-13-16-21(24)25/h12,15,19-20,22-23H,2-11,13-14,16-18H2,1H3,(H,24,25)/b15-12-.
What are the key properties of (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid?
(Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid has a molecular weight of 372.55 g/mol, XLogP of 4.46, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-11-(2,3-dihydroxypropoxy)octadec-9-enoic acid is sourced from PubChem (CID 87968680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).