8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid

C16H18O5 — CID 76609559

IUPAC8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
SMILESCC(=CC(=O)c1cc(O)ccc1O)CCC=C(C)C(=O)O
InChIInChI=1S/C16H18O5/c1-10(4-3-5-11(2)16(20)21)8-15(19)13-9-12(17)6-7-14(13)18/h5-9,17-18H,3-4H2,1-2H3,(H,20,21)
InChIKeyRNESCYAQSWYFLZ-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.04
Rot. Bonds6

About 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid

8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid (PubChem CID 76609559) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid.

Molecular Properties

Compound Name8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
PubChem CID76609559
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
SMILESCC(=CC(=O)c1cc(O)ccc1O)CCC=C(C)C(=O)O
InChIInChI=1S/C16H18O5/c1-10(4-3-5-11(2)16(20)21)8-15(19)13-9-12(17)6-7-14(13)18/h5-9,17-18H,3-4H2,1-2H3,(H,20,21)
InChIKeyRNESCYAQSWYFLZ-UHFFFAOYSA-N
XLogP3.04
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2Z)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienoyl]-4-hydroxybenzoic acid
CID 71598391
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
CID 86168329
1-(3-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
CID 162941077
(2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-11-hydroxy-6,10-dimethylundeca-2,5,9-trienoic acid
CID 139590276
2-methyl-6-oxohept-2-enoic acid
CID 85419897
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
2,5-dihydroxybenzoic acid;methanol
CID 174970806
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
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)-3,4-dimethylpentan-1-one
CID 91141128
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid?
The IUPAC name of 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid (CID 76609559) is 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid.
What is the SMILES notation for 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid?
The canonical SMILES for 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid is CC(=CC(=O)c1cc(O)ccc1O)CCC=C(C)C(=O)O.
What is the InChIKey of 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid?
The InChIKey is RNESCYAQSWYFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-10(4-3-5-11(2)16(20)21)8-15(19)13-9-12(17)6-7-14(13)18/h5-9,17-18H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid?
8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid has a molecular weight of 290.31 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid is sourced from PubChem (CID 76609559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).