7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid

C22H30O5 — CID 162821613

IUPAC7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid
SMILESCCC=CCC(O)C(=O)C=CC=CC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)
InChIKeyCTWAHHIYDLSAPS-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.67
Rot. Bonds14

About 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid

7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid (PubChem CID 162821613) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid.

Molecular Properties

Compound Name7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid
PubChem CID162821613
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid
SMILESCCC=CCC(O)C(=O)C=CC=CC=CC=CC(O)CC=CCCC(=O)O
InChIInChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)
InChIKeyCTWAHHIYDLSAPS-UHFFFAOYSA-N
XLogP3.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704
(4E,7R,8E,10E,12E,14E,17R,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 101493286
(4Z,7S,8R,9Z,11Z,13E,15E,17R,19Z)-7,8,17-trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid
CID 35021420
(4E,7S,8E,10E,12E,14E,16R,17S,19E)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 90658951
(4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid
CID 11383310
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
(4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
CID 52921999
(4E,7E,10E,13E,17E,19E)-16-hydroxydocosa-4,7,10,13,17,19-hexaenoic acid
CID 171376368
14-hydroxy-7-methoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123664442

Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid?
The IUPAC name of 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid (CID 162821613) is 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid.
What is the SMILES notation for 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid?
The canonical SMILES for 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid is CCC=CCC(O)C(=O)C=CC=CC=CC=CC(O)CC=CCCC(=O)O.
What is the InChIKey of 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid?
The InChIKey is CTWAHHIYDLSAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27).
What are the key properties of 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid?
7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid is sourced from PubChem (CID 162821613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).