methyl (E)-8-oxooct-6-enoate

C9H14O3 — CID 14785112

IUPACmethyl (E)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C/C=O
InChIInChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8-10/h4,6,8H,2-3,5,7H2,1H3/b6-4+
InChIKeyIUHXCTAPQJRAPE-GQCTYLIASA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds6

About methyl (E)-8-oxooct-6-enoate

methyl (E)-8-oxooct-6-enoate (PubChem CID 14785112) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (E)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-8-oxooct-6-enoate
PubChem CID14785112
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (E)-8-oxooct-6-enoate
SMILESCOC(=O)CCCC/C=C/C=O
InChIInChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8-10/h4,6,8H,2-3,5,7H2,1H3/b6-4+
InChIKeyIUHXCTAPQJRAPE-GQCTYLIASA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-oxooct-6-enoate?
The IUPAC name of methyl (E)-8-oxooct-6-enoate (CID 14785112) is methyl (E)-8-oxooct-6-enoate.
What is the SMILES notation for methyl (E)-8-oxooct-6-enoate?
The canonical SMILES for methyl (E)-8-oxooct-6-enoate is COC(=O)CCCC/C=C/C=O.
What is the InChIKey of methyl (E)-8-oxooct-6-enoate?
The InChIKey is IUHXCTAPQJRAPE-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8-10/h4,6,8H,2-3,5,7H2,1H3/b6-4+.
What are the key properties of methyl (E)-8-oxooct-6-enoate?
methyl (E)-8-oxooct-6-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-oxooct-6-enoate is sourced from PubChem (CID 14785112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).