(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid

C39H74O6 — CID 129216162

IUPAC(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(CC(O)CO)C(=O)O
InChIInChI=1S/C39H74O6/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30-35(37(39(44)45)33-36(41)34-40)31-28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-32-38(42)43/h9,11,35-37,40-41H,2-8,10,12-34H2,1H3,(H,42,43)(H,44,45)/b11-9-
InChIKeyFGKKJSPNRXUNKA-LUAWRHEFSA-N
MW639.02 g/mol
LogP11.02
Rot. Bonds36

About (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid

(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid (PubChem CID 129216162) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid.

Molecular Properties

Compound Name(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid
PubChem CID129216162
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(CC(O)CO)C(=O)O
InChIInChI=1S/C39H74O6/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30-35(37(39(44)45)33-36(41)34-40)31-28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-32-38(42)43/h9,11,35-37,40-41H,2-8,10,12-34H2,1H3,(H,42,43)(H,44,45)/b11-9-
InChIKeyFGKKJSPNRXUNKA-LUAWRHEFSA-N
XLogP11.02
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 511.02
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'}

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Related Compounds

(6Z,9Z,12Z)-2-(2,3-dihydroxypropyl)-3-tridecylhenicosa-6,9,12-trienedioic acid
CID 129216178
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
CID 173315364
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)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
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
butane-1,2-diol;octadec-9-enoic acid
CID 173033220

Frequently Asked Questions

What is the IUPAC name of (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid?
The IUPAC name of (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid (CID 129216162) is (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid.
What is the SMILES notation for (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid?
The canonical SMILES for (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid is CCCCCCCCCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)O)C(CC(O)CO)C(=O)O.
What is the InChIKey of (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid?
The InChIKey is FGKKJSPNRXUNKA-LUAWRHEFSA-N. The full InChI is InChI=1S/C39H74O6/c1-2-3-4-5-6-7-8-12-15-18-21-24-27-30-35(37(39(44)45)33-36(41)34-40)31-28-25-22-19-16-13-10-9-11-14-17-20-23-26-29-32-38(42)43/h9,11,35-37,40-41H,2-8,10,12-34H2,1H3,(H,42,43)(H,44,45)/b11-9-.
What are the key properties of (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid?
(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid has a molecular weight of 639.02 g/mol, XLogP of 11.02, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid is sourced from PubChem (CID 129216162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).