methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate

C17H22O5 — CID 82551650

IUPACmethyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C17H22O5/c1-10-7-11(13(18)9-14(19)16(20)22-6)15(21-5)12(8-10)17(2,3)4/h7-9,18H,1-6H3/b13-9-
InChIKeyHGLNTYWLAHRDGE-LCYFTJDESA-N
MW306.36 g/mol
LogP2.94
Rot. Bonds4

About methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82551650) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82551650
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C17H22O5/c1-10-7-11(13(18)9-14(19)16(20)22-6)15(21-5)12(8-10)17(2,3)4/h7-9,18H,1-6H3/b13-9-
InChIKeyHGLNTYWLAHRDGE-LCYFTJDESA-N
XLogP2.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-chloropropan-1-one
CID 82267890
3-tert-butyl-N-[2-(dimethylamino)ethyl]-2-methoxy-5-methylbenzamide
CID 110763107
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82551650) is methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(C)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is HGLNTYWLAHRDGE-LCYFTJDESA-N. The full InChI is InChI=1S/C17H22O5/c1-10-7-11(13(18)9-14(19)16(20)22-6)15(21-5)12(8-10)17(2,3)4/h7-9,18H,1-6H3/b13-9-.
What are the key properties of methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82551650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).