[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid

C22H37O4P — CID 142701086

IUPAC[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(CC)C(O)P(=O)(O)O
InChIInChI=1S/C22H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)27(24,25)26/h5-6,8-9,11-12,14-15,17-18,21-23H,3-4,7,10,13,16,19-20H2,1-2H3,(H2,24,25,26)/b6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyUOFJYWQHNZIFIR-LRKAYDMASA-N
MW396.51 g/mol
LogP6.04
Rot. Bonds15

About [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid

[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid (PubChem CID 142701086) has the molecular formula C22H37O4P and a molecular weight of 396.51 g/mol. Its IUPAC name is [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid
PubChem CID142701086
Molecular FormulaC22H37O4P
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(CC)C(O)P(=O)(O)O
InChIInChI=1S/C22H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)27(24,25)26/h5-6,8-9,11-12,14-15,17-18,21-23H,3-4,7,10,13,16,19-20H2,1-2H3,(H2,24,25,26)/b6-5+,9-8+,12-11+,15-14+,18-17+
InChIKeyUOFJYWQHNZIFIR-LRKAYDMASA-N
XLogP6.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
2-ethylundeca-5,8-dienal
CID 140806984
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500
(3R,5R,9Z,12Z,15Z,18Z,21Z)-3,5-dihydroxytetracosa-9,12,15,18,21-pentaenal
CID 118505514
(6E,9E,12E,15E,18E,21E)-1-sulfanyltetracosa-6,9,12,15,18,21-hexaen-3-ol
CID 142701093
2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
CID 54255147
2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
CID 123679656
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
(19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 175738679
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid?
The IUPAC name of [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid (CID 142701086) is [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid.
What is the SMILES notation for [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid?
The canonical SMILES for [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(CC)C(O)P(=O)(O)O.
What is the InChIKey of [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid?
The InChIKey is UOFJYWQHNZIFIR-LRKAYDMASA-N. The full InChI is InChI=1S/C22H37O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)22(23)27(24,25)26/h5-6,8-9,11-12,14-15,17-18,21-23H,3-4,7,10,13,16,19-20H2,1-2H3,(H2,24,25,26)/b6-5+,9-8+,12-11+,15-14+,18-17+.
What are the key properties of [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid?
[(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid has a molecular weight of 396.51 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8E,11E,14E,17E)-2-ethyl-1-hydroxyicosa-5,8,11,14,17-pentaenyl]phosphonic acid is sourced from PubChem (CID 142701086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).