ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate

C17H22O3 — CID 102367869

IUPACethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-4-20-17(19)12-8-14(3)7-11-16(18)15-9-5-13(2)6-10-15/h5-6,8-10,12,14H,4,7,11H2,1-3H3/b12-8+/t14-/m1/s1
InChIKeyFJIHDMLARICAHD-CEFACKQISA-N
MW274.36 g/mol
LogP3.71
Rot. Bonds7

About ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate

ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate (PubChem CID 102367869) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate
PubChem CID102367869
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C)CCC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22O3/c1-4-20-17(19)12-8-14(3)7-11-16(18)15-9-5-13(2)6-10-15/h5-6,8-10,12,14H,4,7,11H2,1-3H3/b12-8+/t14-/m1/s1
InChIKeyFJIHDMLARICAHD-CEFACKQISA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate (CID 102367869) is ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](C)CCC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate?
The InChIKey is FJIHDMLARICAHD-CEFACKQISA-N. The full InChI is InChI=1S/C17H22O3/c1-4-20-17(19)12-8-14(3)7-11-16(18)15-9-5-13(2)6-10-15/h5-6,8-10,12,14H,4,7,11H2,1-3H3/b12-8+/t14-/m1/s1.
What are the key properties of ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate?
ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate has a molecular weight of 274.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-methyl-7-(4-methylphenyl)-7-oxohept-2-enoate is sourced from PubChem (CID 102367869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).