methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate

C14H20O5 — CID 11108350

IUPACmethyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
SMILESCOC(=O)CCCCCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C14H20O5/c1-19-13(18)9-4-2-3-6-10(15)14-11(16)7-5-8-12(14)17/h15H,2-9H2,1H3
InChIKeyVZXTZNBCUQPJBH-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.24
Rot. Bonds6

About methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate

methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate (PubChem CID 11108350) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
PubChem CID11108350
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
SMILESCOC(=O)CCCCCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C14H20O5/c1-19-13(18)9-4-2-3-6-10(15)14-11(16)7-5-8-12(14)17/h15H,2-9H2,1H3
InChIKeyVZXTZNBCUQPJBH-UHFFFAOYSA-N
XLogP2.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (7E)-7-(2-oxocyclopentylidene)heptanoate
CID 12860075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
methyl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 2777884
methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
CID 135526441
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate?
The IUPAC name of methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate (CID 11108350) is methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate is COC(=O)CCCCCC(O)=C1C(=O)CCCC1=O.
What is the InChIKey of methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate?
The InChIKey is VZXTZNBCUQPJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-19-13(18)9-4-2-3-6-10(15)14-11(16)7-5-8-12(14)17/h15H,2-9H2,1H3.
What are the key properties of methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate?
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate has a molecular weight of 268.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate is sourced from PubChem (CID 11108350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).