methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate

C15H23NO5 — CID 135526441

IUPACmethyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
SMILESCCC(CO)/N=C1\CCCC(=O)C1=C(O)CCC(=O)OC
InChIInChI=1S/C15H23NO5/c1-3-10(9-17)16-11-5-4-6-12(18)15(11)13(19)7-8-14(20)21-2/h10,17,19H,3-9H2,1-2H3/b15-13?,16-11+
InChIKeyZQFKELOIBBTMLQ-BWCHQCDFSA-N
MW297.35 g/mol
LogP1.72
Rot. Bonds6

About methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate

methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate (PubChem CID 135526441) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
PubChem CID135526441
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Namemethyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
SMILESCCC(CO)/N=C1\CCCC(=O)C1=C(O)CCC(=O)OC
InChIInChI=1S/C15H23NO5/c1-3-10(9-17)16-11-5-4-6-12(18)15(11)13(19)7-8-14(20)21-2/h10,17,19H,3-9H2,1-2H3/b15-13?,16-11+
InChIKeyZQFKELOIBBTMLQ-BWCHQCDFSA-N
XLogP1.72
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate?
The IUPAC name of methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate (CID 135526441) is methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate?
The canonical SMILES for methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate is CCC(CO)/N=C1\CCCC(=O)C1=C(O)CCC(=O)OC.
What is the InChIKey of methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate?
The InChIKey is ZQFKELOIBBTMLQ-BWCHQCDFSA-N. The full InChI is InChI=1S/C15H23NO5/c1-3-10(9-17)16-11-5-4-6-12(18)15(11)13(19)7-8-14(20)21-2/h10,17,19H,3-9H2,1-2H3/b15-13?,16-11+.
What are the key properties of methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate?
methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate has a molecular weight of 297.35 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate is sourced from PubChem (CID 135526441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).