methyl (Z)-4,7-dioxooct-5-enoate

C9H12O4 — CID 134890255

IUPACmethyl (Z)-4,7-dioxooct-5-enoate
SMILESCOC(=O)CCC(=O)/C=C\C(C)=O
InChIInChI=1S/C9H12O4/c1-7(10)3-4-8(11)5-6-9(12)13-2/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyNPIMMDVEVWQRCU-ARJAWSKDSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds5

About methyl (Z)-4,7-dioxooct-5-enoate

methyl (Z)-4,7-dioxooct-5-enoate (PubChem CID 134890255) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (Z)-4,7-dioxooct-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,7-dioxooct-5-enoate
PubChem CID134890255
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (Z)-4,7-dioxooct-5-enoate
SMILESCOC(=O)CCC(=O)/C=C\C(C)=O
InChIInChI=1S/C9H12O4/c1-7(10)3-4-8(11)5-6-9(12)13-2/h3-4H,5-6H2,1-2H3/b4-3-
InChIKeyNPIMMDVEVWQRCU-ARJAWSKDSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,7-dioxooct-5-enoate?
The IUPAC name of methyl (Z)-4,7-dioxooct-5-enoate (CID 134890255) is methyl (Z)-4,7-dioxooct-5-enoate.
What is the SMILES notation for methyl (Z)-4,7-dioxooct-5-enoate?
The canonical SMILES for methyl (Z)-4,7-dioxooct-5-enoate is COC(=O)CCC(=O)/C=C\C(C)=O.
What is the InChIKey of methyl (Z)-4,7-dioxooct-5-enoate?
The InChIKey is NPIMMDVEVWQRCU-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H12O4/c1-7(10)3-4-8(11)5-6-9(12)13-2/h3-4H,5-6H2,1-2H3/b4-3-.
What are the key properties of methyl (Z)-4,7-dioxooct-5-enoate?
methyl (Z)-4,7-dioxooct-5-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,7-dioxooct-5-enoate is sourced from PubChem (CID 134890255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).