methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate

C20H26O4 — CID 10314585

IUPACmethyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)C(C)C/C(=C1/CCCC1(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H26O4/c1-14(18(21)23-3)13-16(15-9-6-5-7-10-15)17-11-8-12-20(17,2)19(22)24-4/h5-7,9-10,14H,8,11-13H2,1-4H3/b17-16+
InChIKeyPFWWAYOYNBYLQJ-WUKNDPDISA-N
MW330.42 g/mol
LogP4.00
Rot. Bonds5

About methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate

methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate (PubChem CID 10314585) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
PubChem CID10314585
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namemethyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate
SMILESCOC(=O)C(C)C/C(=C1/CCCC1(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H26O4/c1-14(18(21)23-3)13-16(15-9-6-5-7-10-15)17-11-8-12-20(17,2)19(22)24-4/h5-7,9-10,14H,8,11-13H2,1-4H3/b17-16+
InChIKeyPFWWAYOYNBYLQJ-WUKNDPDISA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-methyl-4-oxobutanoic acid;phenol
CID 68856622
(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
CID 22788826
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
methyl 2-methyl-3-tribenzoylgermylpropanoate
CID 158975550
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
methyl 4-methyl-2-[(3-methyl-2-phenylbutyl)amino]pentanoate
CID 107875948
methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 175349424

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate (CID 10314585) is methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate is COC(=O)C(C)C/C(=C1/CCCC1(C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate?
The InChIKey is PFWWAYOYNBYLQJ-WUKNDPDISA-N. The full InChI is InChI=1S/C20H26O4/c1-14(18(21)23-3)13-16(15-9-6-5-7-10-15)17-11-8-12-20(17,2)19(22)24-4/h5-7,9-10,14H,8,11-13H2,1-4H3/b17-16+.
What are the key properties of methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate?
methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(4-methoxy-3-methyl-4-oxo-1-phenylbutylidene)-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 10314585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).