methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate

C11H16O3 — CID 24976790

IUPACmethyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)C=O
InChIInChI=1S/C11H16O3/c1-9(7-11(13)14-3)5-4-6-10(2)8-12/h6-8H,4-5H2,1-3H3/b9-7+,10-6+
InChIKeyDOQQQFDBYWJEPB-IDXDHNASSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate

methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate (PubChem CID 24976790) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
PubChem CID24976790
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(\C)C=O
InChIInChI=1S/C11H16O3/c1-9(7-11(13)14-3)5-4-6-10(2)8-12/h6-8H,4-5H2,1-3H3/b9-7+,10-6+
InChIKeyDOQQQFDBYWJEPB-IDXDHNASSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
(2E,6E)-2,6-dimethylocta-2,6-dienal
CID 19035325
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
2,6,11,15-tetramethyl-8-sulfonylhexadeca-2,6,10,14-tetraenedial
CID 142689055
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
3-methyl-4-oxo-4-(3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoxy)but-2-enoic acid
CID 85417904
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510
methyl (Z)-3-methyloct-2-enoate
CID 14332772

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate (CID 24976790) is methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate is COC(=O)/C=C(\C)CC/C=C(\C)C=O.
What is the InChIKey of methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate?
The InChIKey is DOQQQFDBYWJEPB-IDXDHNASSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(7-11(13)14-3)5-4-6-10(2)8-12/h6-8H,4-5H2,1-3H3/b9-7+,10-6+.
What are the key properties of methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate?
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate is sourced from PubChem (CID 24976790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).