2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate

C19H20O6 — CID 174762199

IUPAC2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1(O)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C19H20O6/c1-13(2)18(22)24-10-11-25-19(23)9-8-15(16(20)12-19)17(21)14-6-4-3-5-7-14/h3-9,21,23H,1,10-12H2,2H3
InChIKeyRAKXGNCCQLIICB-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.31
Rot. Bonds6

About 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate

2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 174762199) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID174762199
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1(O)C=CC(=C(O)c2ccccc2)C(=O)C1
InChIInChI=1S/C19H20O6/c1-13(2)18(22)24-10-11-25-19(23)9-8-15(16(20)12-19)17(21)14-6-4-3-5-7-14/h3-9,21,23H,1,10-12H2,2H3
InChIKeyRAKXGNCCQLIICB-UHFFFAOYSA-N
XLogP2.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzoylcyclohexyl)oxyethyl 2-methylprop-2-enoate
CID 23579806
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
3-(2-benzoylphenyl)propyl 2-methylprop-2-enoate
CID 159477201
CID 175978198
CID 175978198
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
2-[hydroxy(phenyl)methylidene]-5,5-bis[(2-methylpropan-2-yl)oxy]cyclohex-3-en-1-one
CID 175044376
2-(4-benzoyl-2,3-dihydroxyphenoxy)ethyl 2-methylprop-2-enoate
CID 141385428
2-(3-benzoyl-2,6-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 169082390
4-[hydroxy(phenyl)methylidene]-1-methoxy-5-oxocyclohex-2-ene-1-sulfonic acid
CID 154254621
2-diphenylsilyloxyethyl 2-methylprop-2-enoate
CID 174754381
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate (CID 174762199) is 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC1(O)C=CC(=C(O)c2ccccc2)C(=O)C1.
What is the InChIKey of 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is RAKXGNCCQLIICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-13(2)18(22)24-10-11-25-19(23)9-8-15(16(20)12-19)17(21)14-6-4-3-5-7-14/h3-9,21,23H,1,10-12H2,2H3.
What are the key properties of 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate?
2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 344.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[hydroxy(phenyl)methylidene]-5-oxocyclohex-2-en-1-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174762199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).