methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate

C10H16O5 — CID 87258770

IUPACmethyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate
SMILESCOCCC(=O)/C(C(=O)OC)=C(\C)OC
InChIInChI=1S/C10H16O5/c1-7(14-3)9(10(12)15-4)8(11)5-6-13-2/h5-6H2,1-4H3/b9-7-
InChIKeyWWKVRYIIXGCZGJ-CLFYSBASSA-N
MW216.23 g/mol
LogP0.69
Rot. Bonds6

About methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate

methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate (PubChem CID 87258770) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate
PubChem CID87258770
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate
SMILESCOCCC(=O)/C(C(=O)OC)=C(\C)OC
InChIInChI=1S/C10H16O5/c1-7(14-3)9(10(12)15-4)8(11)5-6-13-2/h5-6H2,1-4H3/b9-7-
InChIKeyWWKVRYIIXGCZGJ-CLFYSBASSA-N
XLogP0.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate?
The IUPAC name of methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate (CID 87258770) is methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate.
What is the SMILES notation for methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate?
The canonical SMILES for methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate is COCCC(=O)/C(C(=O)OC)=C(\C)OC.
What is the InChIKey of methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate?
The InChIKey is WWKVRYIIXGCZGJ-CLFYSBASSA-N. The full InChI is InChI=1S/C10H16O5/c1-7(14-3)9(10(12)15-4)8(11)5-6-13-2/h5-6H2,1-4H3/b9-7-.
What are the key properties of methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate?
methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate has a molecular weight of 216.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-methoxy-2-(1-methoxyethylidene)-3-oxopentanoate is sourced from PubChem (CID 87258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).