(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid

C28H48O2 — CID 100915751

IUPAC(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
SMILESCCCCCC/C=C\C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChIInChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h7-10,19-20,23-24H,2-6,11-18,21-22,25-27H2,1H3,(H,29,30)/b8-7-,10-9-,20-19-,24-23-
InChIKeyHJBKCZVMMDPCBN-KFQWGOOCSA-N
MW416.69 g/mol
LogP9.34
Rot. Bonds22

About (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid

(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid (PubChem CID 100915751) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid.

Molecular Properties

Compound Name(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
PubChem CID100915751
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
SMILESCCCCCC/C=C\C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChIInChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h7-10,19-20,23-24H,2-6,11-18,21-22,25-27H2,1H3,(H,29,30)/b8-7-,10-9-,20-19-,24-23-
InChIKeyHJBKCZVMMDPCBN-KFQWGOOCSA-N
XLogP9.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 162425913
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(5E,7E)-docosa-5,7-dienoic acid
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pentadeca-5,7-dienoic acid
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(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
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(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
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(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid?
The IUPAC name of (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid (CID 100915751) is (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid.
What is the SMILES notation for (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid?
The canonical SMILES for (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid is CCCCCC/C=C\C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid?
The InChIKey is HJBKCZVMMDPCBN-KFQWGOOCSA-N. The full InChI is InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h7-10,19-20,23-24H,2-6,11-18,21-22,25-27H2,1H3,(H,29,30)/b8-7-,10-9-,20-19-,24-23-.
What are the key properties of (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid?
(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid has a molecular weight of 416.69 g/mol, XLogP of 9.34, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid is sourced from PubChem (CID 100915751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).