methoxymethyl (E)-6-oxohept-3-enoate

C9H14O4 — CID 153279843

IUPACmethoxymethyl (E)-6-oxohept-3-enoate
SMILESCOCOC(=O)C/C=C/CC(C)=O
InChIInChI=1S/C9H14O4/c1-8(10)5-3-4-6-9(11)13-7-12-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyKABAISFNBIXOFY-ONEGZZNKSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

About methoxymethyl (E)-6-oxohept-3-enoate

methoxymethyl (E)-6-oxohept-3-enoate (PubChem CID 153279843) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methoxymethyl (E)-6-oxohept-3-enoate.

Molecular Properties

Compound Namemethoxymethyl (E)-6-oxohept-3-enoate
PubChem CID153279843
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethoxymethyl (E)-6-oxohept-3-enoate
SMILESCOCOC(=O)C/C=C/CC(C)=O
InChIInChI=1S/C9H14O4/c1-8(10)5-3-4-6-9(11)13-7-12-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyKABAISFNBIXOFY-ONEGZZNKSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl (E)-6-oxohept-3-enoate?
The IUPAC name of methoxymethyl (E)-6-oxohept-3-enoate (CID 153279843) is methoxymethyl (E)-6-oxohept-3-enoate.
What is the SMILES notation for methoxymethyl (E)-6-oxohept-3-enoate?
The canonical SMILES for methoxymethyl (E)-6-oxohept-3-enoate is COCOC(=O)C/C=C/CC(C)=O.
What is the InChIKey of methoxymethyl (E)-6-oxohept-3-enoate?
The InChIKey is KABAISFNBIXOFY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(10)5-3-4-6-9(11)13-7-12-2/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of methoxymethyl (E)-6-oxohept-3-enoate?
methoxymethyl (E)-6-oxohept-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl (E)-6-oxohept-3-enoate is sourced from PubChem (CID 153279843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).