methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate

C11H16O6 — CID 101211332

IUPACmethyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate
SMILESCOC/C(OC(C)=O)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-8(13)17-10(7-15-2)9(5-4-6-12)11(14)16-3/h6H,4-5,7H2,1-3H3/b10-9-
InChIKeyHJBWVXHCXBPBLS-KTKRTIGZSA-N
MW244.24 g/mol
LogP0.60
Rot. Bonds7

About methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate

methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate (PubChem CID 101211332) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate
PubChem CID101211332
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate
SMILESCOC/C(OC(C)=O)=C(\CCC=O)C(=O)OC
InChIInChI=1S/C11H16O6/c1-8(13)17-10(7-15-2)9(5-4-6-12)11(14)16-3/h6H,4-5,7H2,1-3H3/b10-9-
InChIKeyHJBWVXHCXBPBLS-KTKRTIGZSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
ethyl (E)-3-methoxy-2-methyl-6-oxohex-2-enoate
CID 10750532
methyl 5-acetyloxy-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 11299486
2-[6-Oxo-tetrahydro-pyran-(2e)-ylidene]-propionic acid ethyl ester
CID 13047924
dibutyl 3,4-dihydro-2H-pyran-5,6-dicarboxylate
CID 19980687
dimethyl (2E)-2-(1,2-dimethoxyethylidene)-3-oxopentanedioate
CID 57561192
3-(3-methyl-5-oxo-2H-furan-4-yl)propanal
CID 58623798
2-(1,2-Dimethoxy-ethylidene)-3-oxo-pentanedioic acid dimethyl ester
CID 76566249
3-(4-Methyl-2,5-dioxofuran-3-yl)propanal
CID 86030869
dimethyl (2Z)-2-(1,2-dimethoxyethylidene)-3-oxopentanedioate
CID 87656811
ethyl (2Z)-2-(1-methoxyethylidene)pentanoate
CID 130329968
2-Ethoxyethyl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 148587949

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate?
The IUPAC name of methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate (CID 101211332) is methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate.
What is the SMILES notation for methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate?
The canonical SMILES for methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate is COC/C(OC(C)=O)=C(\CCC=O)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate?
The InChIKey is HJBWVXHCXBPBLS-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H16O6/c1-8(13)17-10(7-15-2)9(5-4-6-12)11(14)16-3/h6H,4-5,7H2,1-3H3/b10-9-.
What are the key properties of methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate?
methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate has a molecular weight of 244.24 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-acetyloxy-2-methoxyethylidene)-5-oxopentanoate is sourced from PubChem (CID 101211332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).