ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate

C26H48O4 — CID 71777473

IUPACethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate
SMILESC=CCCCCCCCCCCCCCCCCCC/C=C/C(O)(O)C(=O)OCC
InChIInChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,29)25(27)30-4-2/h3,23-24,28-29H,1,4-22H2,2H3/b24-23+
InChIKeyWMQGIHHADHEURK-WCWDXBQESA-N
MW424.67 g/mol
LogP6.99
Rot. Bonds22

About ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate

ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate (PubChem CID 71777473) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate.

Molecular Properties

Compound Nameethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate
PubChem CID71777473
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nameethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate
SMILESC=CCCCCCCCCCCCCCCCCCC/C=C/C(O)(O)C(=O)OCC
InChIInChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,29)25(27)30-4-2/h3,23-24,28-29H,1,4-22H2,2H3/b24-23+
InChIKeyWMQGIHHADHEURK-WCWDXBQESA-N
XLogP6.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl hept-6-enoate
CID 560341
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CID 14906730

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate?
The IUPAC name of ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate (CID 71777473) is ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate.
What is the SMILES notation for ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate?
The canonical SMILES for ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate is C=CCCCCCCCCCCCCCCCCCC/C=C/C(O)(O)C(=O)OCC.
What is the InChIKey of ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate?
The InChIKey is WMQGIHHADHEURK-WCWDXBQESA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28,29)25(27)30-4-2/h3,23-24,28-29H,1,4-22H2,2H3/b24-23+.
What are the key properties of ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate?
ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate has a molecular weight of 424.67 g/mol, XLogP of 6.99, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate is sourced from PubChem (CID 71777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).