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

C18H24O5 — CID 82553768

IUPACmethyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1ccc(C(C)(C)C)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C18H24O5/c1-6-9-23-16-8-7-12(18(2,3)4)10-13(16)14(19)11-15(20)17(21)22-5/h7-8,10-11,19H,6,9H2,1-5H3/b14-11-
InChIKeyMKMSQFWTQWHAJX-KAMYIIQDSA-N
MW320.39 g/mol
LogP3.41
Rot. Bonds6

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

methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82553768) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82553768
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1ccc(C(C)(C)C)cc1/C(O)=C/C(=O)C(=O)OC
InChIInChI=1S/C18H24O5/c1-6-9-23-16-8-7-12(18(2,3)4)10-13(16)14(19)11-15(20)17(21)22-5/h7-8,10-11,19H,6,9H2,1-5H3/b14-11-
InChIKeyMKMSQFWTQWHAJX-KAMYIIQDSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.41
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-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551401
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
CID 82550606
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate
CID 175158518
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82553768) is methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCCOc1ccc(C(C)(C)C)cc1/C(O)=C/C(=O)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is MKMSQFWTQWHAJX-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H24O5/c1-6-9-23-16-8-7-12(18(2,3)4)10-13(16)14(19)11-15(20)17(21)22-5/h7-8,10-11,19H,6,9H2,1-5H3/b14-11-.
What are the key properties of methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82553768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).