(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

C21H26O6 — CID 139590276

IUPAC(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
SMILESC/C(=C\CC/C(C)=C/C/C=C(/CC(=O)c1cc(O)ccc1O)C(=O)O)CO
InChIInChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-8-
InChIKeyJHFPPFNPDFTJSI-AFJBDXARSA-N
MW374.43 g/mol
LogP3.74
Rot. Bonds10

About (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid

(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid (PubChem CID 139590276) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid.

Molecular Properties

Compound Name(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
PubChem CID139590276
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
SMILESC/C(=C\CC/C(C)=C/C/C=C(/CC(=O)c1cc(O)ccc1O)C(=O)O)CO
InChIInChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-8-
InChIKeyJHFPPFNPDFTJSI-AFJBDXARSA-N
XLogP3.74
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
CID 76609559
(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
CID 163184467
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
1-(2,5-dihydroxyphenyl)-2-(methylamino)ethanone
CID 117278643
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
2,5-dihydroxy-N-[(E)-pent-3-enyl]benzamide
CID 107723701
(2R)-6-hydroxy-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-4-oxo-3H-chromene-2-carboxylic acid
CID 139590275
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
2,5-dihydroxybenzoic acid;methanol
CID 174970806
(2E,6E)-8-(2,5-dihydroxyphenyl)-2,6-dimethylocta-2,6-dienal
CID 11747343

Frequently Asked Questions

What is the IUPAC name of (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid?
The IUPAC name of (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid (CID 139590276) is (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid.
What is the SMILES notation for (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid?
The canonical SMILES for (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid is C/C(=C\CC/C(C)=C/C/C=C(/CC(=O)c1cc(O)ccc1O)C(=O)O)CO.
What is the InChIKey of (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid?
The InChIKey is JHFPPFNPDFTJSI-AFJBDXARSA-N. The full InChI is InChI=1S/C21H26O6/c1-14(5-3-7-15(2)13-22)6-4-8-16(21(26)27)11-20(25)18-12-17(23)9-10-19(18)24/h6-10,12,22-24H,3-5,11,13H2,1-2H3,(H,26,27)/b14-6+,15-7+,16-8-.
What are the key properties of (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid?
(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid is sourced from PubChem (CID 139590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).