8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid

C11H16O4 — CID 174694127

IUPAC8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
SMILESCOC(=O)C(C)CC=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-8(10(12)13)6-4-5-7-9(2)11(14)15-3/h4-6,9H,7H2,1-3H3,(H,12,13)
InChIKeyQUVNEYFJHIKUNQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.77
Rot. Bonds5

About 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid

8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid (PubChem CID 174694127) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid.

Molecular Properties

Compound Name8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
PubChem CID174694127
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
SMILESCOC(=O)C(C)CC=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-8(10(12)13)6-4-5-7-9(2)11(14)15-3/h4-6,9H,7H2,1-3H3,(H,12,13)
InChIKeyQUVNEYFJHIKUNQ-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-2-methylocta-2,4-dienoic acid
CID 154067734
(E)-6-methoxy-5-methyl-6-oxohex-2-enoic acid
CID 14931059
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
methyl 5-chloro-2-methylpent-4-enoate
CID 123627681
2,7,10,11-tetramethyldodeca-2,4-dienoic acid
CID 54204966
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid
CID 171337235
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
methyl 2,7,11-trimethyldodeca-2,4,10-trienoate
CID 54097352
zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
methyl (2S)-3-bromo-2-methylpropanoate;zinc
CID 158954995

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid?
The IUPAC name of 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid (CID 174694127) is 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid.
What is the SMILES notation for 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid?
The canonical SMILES for 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid is COC(=O)C(C)CC=CC=C(C)C(=O)O.
What is the InChIKey of 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid?
The InChIKey is QUVNEYFJHIKUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(10(12)13)6-4-5-7-9(2)11(14)15-3/h4-6,9H,7H2,1-3H3,(H,12,13).
What are the key properties of 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid?
8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid is sourced from PubChem (CID 174694127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).