(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid

C22H36O5 — CID 156679724

IUPAC(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid
SMILESCCCCC/C=C\C/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O
InChIInChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27/h8-9,11-12,14-15,19-20,24-25H,4-7,10,13,16-17H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14+
InChIKeyLYZVMJYZRUADSR-YPAIXNQCSA-N
MW380.53 g/mol
LogP4.20
Rot. Bonds15

About (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid

(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid (PubChem CID 156679724) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid.

Molecular Properties

Compound Name(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid
PubChem CID156679724
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid
SMILESCCCCC/C=C\C/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O
InChIInChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27/h8-9,11-12,14-15,19-20,24-25H,4-7,10,13,16-17H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14+
InChIKeyLYZVMJYZRUADSR-YPAIXNQCSA-N
XLogP4.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
CID 157245634
(8Z,11Z)-5,6,7-trihydroxy-2,2-dimethylicosa-8,11-dienoic acid
CID 156679677
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
CID 156679594
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
(5S,6R,7Z,9E,11E,14E)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 125183443
(5S,6R)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246879
(7E,9Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 118355139
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
(5E,9Z,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 5312977
(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 21159013
(3E,11E,14E)-icosa-3,11,14-trienoic acid
CID 23220132

Frequently Asked Questions

What is the IUPAC name of (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid?
The IUPAC name of (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid (CID 156679724) is (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid.
What is the SMILES notation for (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid?
The canonical SMILES for (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid is CCCCC/C=C\C/C=C\CC(=O)/C=C/C(O)C(O)CCC(C)(C)C(=O)O.
What is the InChIKey of (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid?
The InChIKey is LYZVMJYZRUADSR-YPAIXNQCSA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-6-7-8-9-10-11-12-13-18(23)14-15-19(24)20(25)16-17-22(2,3)21(26)27/h8-9,11-12,14-15,19-20,24-25H,4-7,10,13,16-17H2,1-3H3,(H,26,27)/b9-8-,12-11-,15-14+.
What are the key properties of (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid?
(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.20, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid is sourced from PubChem (CID 156679724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).