methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate

C17H22O4 — CID 82552259

IUPACmethyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)c(OCC(C)C)cc1C
InChIInChI=1S/C17H22O4/c1-11(2)10-21-16-9-12(3)14(8-13(16)4)15(18)6-7-17(19)20-5/h6-9,11H,10H2,1-5H3/b7-6+
InChIKeyDCCVKPLARXKDNZ-VOTSOKGWSA-N
MW290.36 g/mol
LogP3.25
Rot. Bonds6

About methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate

methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate (PubChem CID 82552259) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
PubChem CID82552259
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(C)c(OCC(C)C)cc1C
InChIInChI=1S/C17H22O4/c1-11(2)10-21-16-9-12(3)14(8-13(16)4)15(18)6-7-17(19)20-5/h6-9,11H,10H2,1-5H3/b7-6+
InChIKeyDCCVKPLARXKDNZ-VOTSOKGWSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
(E)-4-[5-methyl-2-(2-methylpropoxy)phenyl]-4-oxobut-2-enoic acid
CID 82052018
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289
methyl 4-[2-methyl-4-(2-methylpropoxy)-5-propan-2-ylbenzoyl]benzoate
CID 154656104
methyl (E)-4-(2-hydroxy-5-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553044
methyl (E)-4-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-4-oxobut-2-enoate
CID 82553184
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate (CID 82552259) is methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(C)c(OCC(C)C)cc1C.
What is the InChIKey of methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate?
The InChIKey is DCCVKPLARXKDNZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(2)10-21-16-9-12(3)14(8-13(16)4)15(18)6-7-17(19)20-5/h6-9,11H,10H2,1-5H3/b7-6+.
What are the key properties of methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate?
methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2,5-dimethyl-4-(2-methylpropoxy)phenyl]-4-oxobut-2-enoate is sourced from PubChem (CID 82552259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).