ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate

C11H18O5 — CID 85044430

IUPACethyl 3-(methoxymethoxy)-5-oxohept-6-enoate
SMILESC=CC(=O)CC(CC(=O)OCC)OCOC
InChIInChI=1S/C11H18O5/c1-4-9(12)6-10(16-8-14-3)7-11(13)15-5-2/h4,10H,1,5-8H2,2-3H3
InChIKeyYWDGQUSEFQNKHT-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.07
Rot. Bonds9

About ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate

ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate (PubChem CID 85044430) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 3-(methoxymethoxy)-5-oxohept-6-enoate
PubChem CID85044430
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 3-(methoxymethoxy)-5-oxohept-6-enoate
SMILESC=CC(=O)CC(CC(=O)OCC)OCOC
InChIInChI=1S/C11H18O5/c1-4-9(12)6-10(16-8-14-3)7-11(13)15-5-2/h4,10H,1,5-8H2,2-3H3
InChIKeyYWDGQUSEFQNKHT-UHFFFAOYSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate?
The IUPAC name of ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate (CID 85044430) is ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate?
The canonical SMILES for ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate is C=CC(=O)CC(CC(=O)OCC)OCOC.
What is the InChIKey of ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate?
The InChIKey is YWDGQUSEFQNKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-9(12)6-10(16-8-14-3)7-11(13)15-5-2/h4,10H,1,5-8H2,2-3H3.
What are the key properties of ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate?
ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate has a molecular weight of 230.26 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethoxy)-5-oxohept-6-enoate is sourced from PubChem (CID 85044430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).