methyl (E)-7,7-dimethyl-8-oxooct-5-enoate

C11H18O3 — CID 13276465

IUPACmethyl (E)-7,7-dimethyl-8-oxooct-5-enoate
SMILESCOC(=O)CCC/C=C/C(C)(C)C=O
InChIInChI=1S/C11H18O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyRALLQZILTDSHEX-SOFGYWHQSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About methyl (E)-7,7-dimethyl-8-oxooct-5-enoate

methyl (E)-7,7-dimethyl-8-oxooct-5-enoate (PubChem CID 13276465) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E)-7,7-dimethyl-8-oxooct-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7,7-dimethyl-8-oxooct-5-enoate
PubChem CID13276465
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E)-7,7-dimethyl-8-oxooct-5-enoate
SMILESCOC(=O)CCC/C=C/C(C)(C)C=O
InChIInChI=1S/C11H18O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyRALLQZILTDSHEX-SOFGYWHQSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7,7-dimethylicosa-5,8,11,14-tetraenoate
CID 54043978
methyl (5E,8E,11E,14E)-10,10-dimethylicosa-5,8,11,14-tetraenoate
CID 88722092
methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-chlorohept-5-enoate
CID 54573393
methyl dodec-5-enoate
CID 86010951
dimethyl (E)-non-3-enedioate
CID 14690983

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7,7-dimethyl-8-oxooct-5-enoate?
The IUPAC name of methyl (E)-7,7-dimethyl-8-oxooct-5-enoate (CID 13276465) is methyl (E)-7,7-dimethyl-8-oxooct-5-enoate.
What is the SMILES notation for methyl (E)-7,7-dimethyl-8-oxooct-5-enoate?
The canonical SMILES for methyl (E)-7,7-dimethyl-8-oxooct-5-enoate is COC(=O)CCC/C=C/C(C)(C)C=O.
What is the InChIKey of methyl (E)-7,7-dimethyl-8-oxooct-5-enoate?
The InChIKey is RALLQZILTDSHEX-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(2,9-12)8-6-4-5-7-10(13)14-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-7,7-dimethyl-8-oxooct-5-enoate?
methyl (E)-7,7-dimethyl-8-oxooct-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7,7-dimethyl-8-oxooct-5-enoate is sourced from PubChem (CID 13276465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).