20,21-dihydroxyhenicosa-9,12-dienoic acid

C21H38O4 — CID 158956400

IUPAC20,21-dihydroxyhenicosa-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCCC(O)CO
InChIInChI=1S/C21H38O4/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/h2-5,20,22-23H,1,6-19H2,(H,24,25)
InChIKeyMZRAKPHMHSATBZ-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.00
Rot. Bonds18

About 20,21-dihydroxyhenicosa-9,12-dienoic acid

20,21-dihydroxyhenicosa-9,12-dienoic acid (PubChem CID 158956400) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 20,21-dihydroxyhenicosa-9,12-dienoic acid.

Molecular Properties

Compound Name20,21-dihydroxyhenicosa-9,12-dienoic acid
PubChem CID158956400
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name20,21-dihydroxyhenicosa-9,12-dienoic acid
SMILESO=C(O)CCCCCCCC=CCC=CCCCCCCC(O)CO
InChIInChI=1S/C21H38O4/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/h2-5,20,22-23H,1,6-19H2,(H,24,25)
InChIKeyMZRAKPHMHSATBZ-UHFFFAOYSA-N
XLogP5.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
(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
18,19-dihydroxynonadecanoic acid
CID 87167042
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481

Frequently Asked Questions

What is the IUPAC name of 20,21-dihydroxyhenicosa-9,12-dienoic acid?
The IUPAC name of 20,21-dihydroxyhenicosa-9,12-dienoic acid (CID 158956400) is 20,21-dihydroxyhenicosa-9,12-dienoic acid.
What is the SMILES notation for 20,21-dihydroxyhenicosa-9,12-dienoic acid?
The canonical SMILES for 20,21-dihydroxyhenicosa-9,12-dienoic acid is O=C(O)CCCCCCCC=CCC=CCCCCCCC(O)CO.
What is the InChIKey of 20,21-dihydroxyhenicosa-9,12-dienoic acid?
The InChIKey is MZRAKPHMHSATBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/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/h2-5,20,22-23H,1,6-19H2,(H,24,25).
What are the key properties of 20,21-dihydroxyhenicosa-9,12-dienoic acid?
20,21-dihydroxyhenicosa-9,12-dienoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.00, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21-dihydroxyhenicosa-9,12-dienoic acid is sourced from PubChem (CID 158956400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).