(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid

C39H74O6 — CID 158902601

IUPAC(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CCCCCCC/C=C\CCCCCCCCCC(O)CO
InChIInChI=1S/C21H40O4.C18H34O2/c22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,20,22-23H,1,3,5-19H2,(H,24,25);9-10H,2-8,11-17H2,1H3,(H,19,20)/b4-2-;10-9-
InChIKeyJFQDBMNFOIZUTO-ASUHIHGASA-N
MW639.02 g/mol
LogP11.33
Rot. Bonds34

About (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid

(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid (PubChem CID 158902601) has the molecular formula C39H74O6 and a molecular weight of 639.02 g/mol. Its IUPAC name is (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
PubChem CID158902601
Molecular FormulaC39H74O6
Molecular Weight639.02 g/mol
Exact Mass638.55
IUPAC Name(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CCCCCCC/C=C\CCCCCCCCCC(O)CO
InChIInChI=1S/C21H40O4.C18H34O2/c22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,20,22-23H,1,3,5-19H2,(H,24,25);9-10H,2-8,11-17H2,1H3,(H,19,20)/b4-2-;10-9-
InChIKeyJFQDBMNFOIZUTO-ASUHIHGASA-N
XLogP11.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.02
LogP ≤ 511.33
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

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
14-hydroxydotriacont-20-enoic acid
CID 168720018
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
decane-1,2-diol;decanoic acid
CID 174865520
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
CID 173315364
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518

Frequently Asked Questions

What is the IUPAC name of (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid (CID 158902601) is (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CCCCCCC/C=C\CCCCCCCCCC(O)CO.
What is the InChIKey of (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid?
The InChIKey is JFQDBMNFOIZUTO-ASUHIHGASA-N. The full InChI is InChI=1S/C21H40O4.C18H34O2/c22-19-20(23)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,20,22-23H,1,3,5-19H2,(H,24,25);9-10H,2-8,11-17H2,1H3,(H,19,20)/b4-2-;10-9-.
What are the key properties of (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid?
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid has a molecular weight of 639.02 g/mol, XLogP of 11.33, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 158902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).