methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate

C11H16O5 — CID 11160519

IUPACmethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate
SMILESCOC(=O)/C(CCC(C)=O)=C(/C)OC(C)=O
InChIInChI=1S/C11H16O5/c1-7(12)5-6-10(11(14)15-4)8(2)16-9(3)13/h5-6H2,1-4H3/b10-8-
InChIKeyIFLAQBASNIOLMK-NTMALXAHSA-N
MW228.24 g/mol
LogP1.37
Rot. Bonds5

About methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate

methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate (PubChem CID 11160519) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate
PubChem CID11160519
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate
SMILESCOC(=O)/C(CCC(C)=O)=C(/C)OC(C)=O
InChIInChI=1S/C11H16O5/c1-7(12)5-6-10(11(14)15-4)8(2)16-9(3)13/h5-6H2,1-4H3/b10-8-
InChIKeyIFLAQBASNIOLMK-NTMALXAHSA-N
XLogP1.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
Pestalafuranone C
CID 139585320
Setosphapyrone D
CID 139590085
3-Methyl-4-(3-oxobutyl)furan-2,5-dione
CID 13568575
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
Methyl 2-methyl-3-oxocyclopent-1-ene-1-carboxylate
CID 227457
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
InChI=1/C9H14O3/c1-3-12-9(10)7-5-4-6-8(7)11-2/h3-6H2,1-2H
CID 13205386
Methyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12586399
methyl (2Z)-2-(1-acetyloxyethylidene)hept-6-ynoate
CID 60154585
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate?
The IUPAC name of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate (CID 11160519) is methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate.
What is the SMILES notation for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate?
The canonical SMILES for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate is COC(=O)/C(CCC(C)=O)=C(/C)OC(C)=O.
What is the InChIKey of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate?
The InChIKey is IFLAQBASNIOLMK-NTMALXAHSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)5-6-10(11(14)15-4)8(2)16-9(3)13/h5-6H2,1-4H3/b10-8-.
What are the key properties of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate?
methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate has a molecular weight of 228.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate is sourced from PubChem (CID 11160519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).