tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate

C17H22O4 — CID 102467471

IUPACtert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate
SMILESCOC(=O)Cc1ccc(C)cc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O4/c1-12-6-7-14(11-16(19)20-5)13(10-12)8-9-15(18)21-17(2,3)4/h6-10H,11H2,1-5H3/b9-8+
InChIKeyMYDLOKSVTVPNHE-CMDGGOBGSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate

tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate (PubChem CID 102467471) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate
PubChem CID102467471
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nametert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate
SMILESCOC(=O)Cc1ccc(C)cc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O4/c1-12-6-7-14(11-16(19)20-5)13(10-12)8-9-15(18)21-17(2,3)4/h6-10H,11H2,1-5H3/b9-8+
InChIKeyMYDLOKSVTVPNHE-CMDGGOBGSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
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

tert-butyl 3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 69121713
tert-butyl (E)-3-[4-chloro-2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate;tert-butyl prop-2-enoate;methyl 2-(2-bromo-5-chlorophenyl)acetate
CID 162101100
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
tert-butyl 3-[2-(methoxymethyl)-5-methyl-3-pyridinyl]prop-2-enoate
CID 174510681
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 2-[4-methyl-2-(trifluoromethoxy)phenyl]acetate
CID 170997204
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate (CID 102467471) is tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate is COC(=O)Cc1ccc(C)cc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate?
The InChIKey is MYDLOKSVTVPNHE-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22O4/c1-12-6-7-14(11-16(19)20-5)13(10-12)8-9-15(18)21-17(2,3)4/h6-10H,11H2,1-5H3/b9-8+.
What are the key properties of tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate?
tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]prop-2-enoate is sourced from PubChem (CID 102467471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).