methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate

C17H24O4S — CID 145071529

IUPACmethyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate
SMILESCCC(=C1CCC(O)(OC)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C17H24O4S/c1-5-13(12-6-8-17(19,21-4)9-7-12)15-11(2)14(10-22-15)16(18)20-3/h10,19H,5-9H2,1-4H3/b13-12-
InChIKeyAJMKTRIMVSWXGL-SEYXRHQNSA-N
MW324.44 g/mol
LogP3.92
Rot. Bonds4

About methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate

methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate (PubChem CID 145071529) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate
PubChem CID145071529
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namemethyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate
SMILESCCC(=C1CCC(O)(OC)CC1)c1scc(C(=O)OC)c1C
InChIInChI=1S/C17H24O4S/c1-5-13(12-6-8-17(19,21-4)9-7-12)15-11(2)14(10-22-15)16(18)20-3/h10,19H,5-9H2,1-4H3/b13-12-
InChIKeyAJMKTRIMVSWXGL-SEYXRHQNSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-5-[1-(4-oxocyclohexylidene)propyl]thiophene-3-carboxylate
CID 121305287
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 4-methyl-5-(5-morpholin-4-ylpent-2-en-3-yl)thiophene-3-carboxylate
CID 123337673
methyl 5-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-4-methylthiophene-3-carboxylate
CID 121314951
methyl 5-(7-but-3-enoxyheptanoyl)-4-methylthiophene-3-carboxylate
CID 144740519
dimethyl 2-cyanothiophene-3,4-dicarboxylate
CID 150659561
methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 114748196
methyl 5-[(4-aminocyclohexyl)-ethylamino]-4-methylthiophene-3-carboxylate
CID 126623935
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate (CID 145071529) is methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate is CCC(=C1CCC(O)(OC)CC1)c1scc(C(=O)OC)c1C.
What is the InChIKey of methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate?
The InChIKey is AJMKTRIMVSWXGL-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H24O4S/c1-5-13(12-6-8-17(19,21-4)9-7-12)15-11(2)14(10-22-15)16(18)20-3/h10,19H,5-9H2,1-4H3/b13-12-.
What are the key properties of methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate?
methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate has a molecular weight of 324.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-hydroxy-4-methoxycyclohexylidene)propyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 145071529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).