[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate

C17H20O5 — CID 57151648

IUPAC[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate
SMILESCOC(=O)CC1(O)CCCCC1=COC(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-21-15(18)11-17(20)10-6-5-9-14(17)12-22-16(19)13-7-3-2-4-8-13/h2-4,7-8,12,20H,5-6,9-11H2,1H3
InChIKeyUMBFZAWOKDEAST-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.60
Rot. Bonds4

About [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate

[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate (PubChem CID 57151648) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate.

Molecular Properties

Compound Name[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate
PubChem CID57151648
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate
SMILESCOC(=O)CC1(O)CCCCC1=COC(=O)c1ccccc1
InChIInChI=1S/C17H20O5/c1-21-15(18)11-17(20)10-6-5-9-14(17)12-22-16(19)13-7-3-2-4-8-13/h2-4,7-8,12,20H,5-6,9-11H2,1H3
InChIKeyUMBFZAWOKDEAST-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate?
The IUPAC name of [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate (CID 57151648) is [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate.
What is the SMILES notation for [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate?
The canonical SMILES for [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate is COC(=O)CC1(O)CCCCC1=COC(=O)c1ccccc1.
What is the InChIKey of [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate?
The InChIKey is UMBFZAWOKDEAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-21-15(18)11-17(20)10-6-5-9-14(17)12-22-16(19)13-7-3-2-4-8-13/h2-4,7-8,12,20H,5-6,9-11H2,1H3.
What are the key properties of [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate?
[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate has a molecular weight of 304.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate is sourced from PubChem (CID 57151648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).