methyl (E)-5,8-dioxooct-6-enoate

C9H12O4 — CID 10655078

IUPACmethyl (E)-5,8-dioxooct-6-enoate
SMILESCOC(=O)CCCC(=O)/C=C/C=O
InChIInChI=1S/C9H12O4/c1-13-9(12)6-2-4-8(11)5-3-7-10/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyMQUZQWJCLCWPAG-HWKANZROSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds6

About methyl (E)-5,8-dioxooct-6-enoate

methyl (E)-5,8-dioxooct-6-enoate (PubChem CID 10655078) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (E)-5,8-dioxooct-6-enoate.

Molecular Properties

Compound Namemethyl (E)-5,8-dioxooct-6-enoate
PubChem CID10655078
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (E)-5,8-dioxooct-6-enoate
SMILESCOC(=O)CCCC(=O)/C=C/C=O
InChIInChI=1S/C9H12O4/c1-13-9(12)6-2-4-8(11)5-3-7-10/h3,5,7H,2,4,6H2,1H3/b5-3+
InChIKeyMQUZQWJCLCWPAG-HWKANZROSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-5,8-dioxooct-6-enoate?
The IUPAC name of methyl (E)-5,8-dioxooct-6-enoate (CID 10655078) is methyl (E)-5,8-dioxooct-6-enoate.
What is the SMILES notation for methyl (E)-5,8-dioxooct-6-enoate?
The canonical SMILES for methyl (E)-5,8-dioxooct-6-enoate is COC(=O)CCCC(=O)/C=C/C=O.
What is the InChIKey of methyl (E)-5,8-dioxooct-6-enoate?
The InChIKey is MQUZQWJCLCWPAG-HWKANZROSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)6-2-4-8(11)5-3-7-10/h3,5,7H,2,4,6H2,1H3/b5-3+.
What are the key properties of methyl (E)-5,8-dioxooct-6-enoate?
methyl (E)-5,8-dioxooct-6-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5,8-dioxooct-6-enoate is sourced from PubChem (CID 10655078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).