21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid

C28H46O4 — CID 75580628

IUPAC21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid
SMILESCCCC(O)CC=CC(O)C=CCC=CCC=CCC=CCCCCCCCCC(=O)O
InChIInChI=1S/C28H46O4/c1-2-21-26(29)23-20-24-27(30)22-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25-28(31)32/h3,5-6,8,12,14,18,20,22,24,26-27,29-30H,2,4,7,9-11,13,15-17,19,21,23,25H2,1H3,(H,31,32)
InChIKeyTYVHHKDPQOIFKS-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.06
Rot. Bonds21

About 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid

21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid (PubChem CID 75580628) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid.

Molecular Properties

Compound Name21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid
PubChem CID75580628
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid
SMILESCCCC(O)CC=CC(O)C=CCC=CCC=CCC=CCCCCCCCCC(=O)O
InChIInChI=1S/C28H46O4/c1-2-21-26(29)23-20-24-27(30)22-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25-28(31)32/h3,5-6,8,12,14,18,20,22,24,26-27,29-30H,2,4,7,9-11,13,15-17,19,21,23,25H2,1H3,(H,31,32)
InChIKeyTYVHHKDPQOIFKS-UHFFFAOYSA-N
XLogP7.06
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.06
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

15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
11-hydroxynonacosa-13,16-dienoic acid
CID 169276815
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
(6Z,9S,12Z,15Z)-9-hydroxyicosa-6,12,15-trienoic acid
CID 10268093
(Z)-15-hydroxyoctadec-6-enoic acid
CID 87225177
(E)-13-hydroxyhexadec-6-enoic acid
CID 87224864
(5Z,10Z,13Z,17Z,23Z)-8,15-dihydroxynonacosa-5,10,13,17,23-pentaen-2-one;(5Z,10Z,17Z,23Z)-8,14-dihydroxynonacosa-5,10,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,14-dihydroxynonacosa-5,11,23-trien-2-one;(6Z,9Z,12Z,15Z,18Z)-octacosa-6,9,12,15,18-pentaene-4,8-diol;(5Z,13Z,17Z,23Z)-8,10,15-trihydroxynonacosa-5,13,17,23-tetraen-2-one;(5Z,11Z,23Z)-8,10,15-trihydroxynonacosa-5,11,23-trien-2-one;(16Z,22Z)-7,9,13-trihydroxyoctacosa-16,22-dienoic acid
CID 157437192
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942

Frequently Asked Questions

What is the IUPAC name of 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid?
The IUPAC name of 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid (CID 75580628) is 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid.
What is the SMILES notation for 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid?
The canonical SMILES for 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid is CCCC(O)CC=CC(O)C=CCC=CCC=CCC=CCCCCCCCCC(=O)O.
What is the InChIKey of 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid?
The InChIKey is TYVHHKDPQOIFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-2-21-26(29)23-20-24-27(30)22-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-25-28(31)32/h3,5-6,8,12,14,18,20,22,24,26-27,29-30H,2,4,7,9-11,13,15-17,19,21,23,25H2,1H3,(H,31,32).
What are the key properties of 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid?
21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid has a molecular weight of 446.67 g/mol, XLogP of 7.06, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,25-dihydroxyoctacosa-10,13,16,19,22-pentaenoic acid is sourced from PubChem (CID 75580628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).