(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal

C24H38O3 — CID 118505514

IUPAC(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](O)C[C@@H](O)CC=O
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)22-24(27)20-21-25/h3-4,6-7,9-10,12-13,15-16,21,23-24,26-27H,2,5,8,11,14,17-20,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1
InChIKeyOLXHPTHXQPICQA-AQFYTDKMSA-N
MW374.57 g/mol
LogP5.61
Rot. Bonds17

About (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal

(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal (PubChem CID 118505514) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal.

Molecular Properties

Compound Name(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal
PubChem CID118505514
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](O)C[C@@H](O)CC=O
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)22-24(27)20-21-25/h3-4,6-7,9-10,12-13,15-16,21,23-24,26-27H,2,5,8,11,14,17-20,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1
InChIKeyOLXHPTHXQPICQA-AQFYTDKMSA-N
XLogP5.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 168953151

Frequently Asked Questions

What is the IUPAC name of (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal?
The IUPAC name of (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal (CID 118505514) is (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal.
What is the SMILES notation for (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal?
The canonical SMILES for (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](O)C[C@@H](O)CC=O.
What is the InChIKey of (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal?
The InChIKey is OLXHPTHXQPICQA-AQFYTDKMSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)22-24(27)20-21-25/h3-4,6-7,9-10,12-13,15-16,21,23-24,26-27H,2,5,8,11,14,17-20,22H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1.
What are the key properties of (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal?
(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal has a molecular weight of 374.57 g/mol, XLogP of 5.61, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal is sourced from PubChem (CID 118505514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).