methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate

C16H20O3S — CID 121305287

IUPACmethyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCC(=O)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C16H20O3S/c1-4-13(11-5-7-12(17)8-6-11)15-10(2)14(9-20-15)16(18)19-3/h9H,4-8H2,1-3H3
InChIKeyMFUUYZVPMDWDCN-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.15
Rot. Bonds3

About methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate

methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate (PubChem CID 121305287) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
PubChem CID121305287
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
SMILESCCC(=C1CCC(=O)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C16H20O3S/c1-4-13(11-5-7-12(17)8-6-11)15-10(2)14(9-20-15)16(18)19-3/h9H,4-8H2,1-3H3
InChIKeyMFUUYZVPMDWDCN-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate
CID 145071529
methyl 5-[1-(1-tert-butylpiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
CID 157104482
methyl 5-[1-(1-benzoyloxypiperidin-4-ylidene)propyl]-4-methylthiophene-3-carboxylate
CID 121305227
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate
CID 144740519
methyl 4-methyl-5-(5-morpholin-4-ylpent-2-en-3-yl)thiophene-3-carboxylate
CID 123337673
methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 121314985
methyl 5-[1-(2,2-dimethylpropanoyloxy)piperidine-4-carbonyl]-4-methylthiophene-3-carboxylate
CID 174782920
tert-butyl carbamate;methyl 5-(cyclohexanecarbonyl)-4-methylthiophene-3-carboxylate
CID 144740528
methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
CID 121314951
methyl 4-methyl-5-[(E)-1-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl]cyclohexyl]prop-1-enyl]thiophene-3-carboxylate
CID 144740494

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate?
The IUPAC name of methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate (CID 121305287) is methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate is CCC(=C1CCC(=O)CC1)c1scc(C(=O)OC)c1C.
What is the InChIKey of methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate?
The InChIKey is MFUUYZVPMDWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-4-13(11-5-7-12(17)8-6-11)15-10(2)14(9-20-15)16(18)19-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate?
methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate is sourced from PubChem (CID 121305287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).