methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate

C19H20O3S — CID 67787886

IUPACmethyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/c1cccc(-c2ccsc2)c1
InChIInChI=1S/C19H20O3S/c1-22-19(21)13-18(20)9-4-2-3-6-15-7-5-8-16(12-15)17-10-11-23-14-17/h3,5-8,10-12,14H,2,4,9,13H2,1H3/b6-3+
InChIKeyAAOCPSACSFFCBY-ZZXKWVIFSA-N
MW328.43 g/mol
LogP4.73
Rot. Bonds8

About methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate

methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate (PubChem CID 67787886) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate.

Molecular Properties

Compound Namemethyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate
PubChem CID67787886
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate
SMILESCOC(=O)CC(=O)CCC/C=C/c1cccc(-c2ccsc2)c1
InChIInChI=1S/C19H20O3S/c1-22-19(21)13-18(20)9-4-2-3-6-15-7-5-8-16(12-15)17-10-11-23-14-17/h3,5-8,10-12,14H,2,4,9,13H2,1H3/b6-3+
InChIKeyAAOCPSACSFFCBY-ZZXKWVIFSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile
CID 19390157
methyl 2-[1-hydroxy-6-(3-thiophen-3-ylphenyl)hex-5-enyl]-8,8-dimethylnon-4-en-6-ynoate
CID 57306247
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
3-[3-(7,13,13-trimethyltetradeca-1,6,9-trien-11-ynyl)phenyl]thiophene
CID 173343751
(E,2E)-8-methoxy-8-methyl-2-[[3-[(E)-2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methylidene]non-4-en-6-ynoic acid
CID 19390141
methyl 6-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]hex-5-enoate
CID 69335080
[3-[2-(3-thiophen-3-ylphenyl)ethenyl]phenyl]methanol
CID 54042628
tert-butyl 4-(3-thiophen-3-ylanilino)butanoate
CID 57155065
methyl (E)-3-oxo-9-phenoxynon-7-enoate
CID 12827967
3-[3-[2-[3-(8-methoxy-2,8-dimethylnona-1,4-dien-6-ynyl)phenyl]ethenyl]phenyl]thiophene
CID 54294370
methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301
methyl 2-[3-(4-hydroxybut-1-enyl)phenyl]acetate
CID 170477090

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate?
The IUPAC name of methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate (CID 67787886) is methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate.
What is the SMILES notation for methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate?
The canonical SMILES for methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate is COC(=O)CC(=O)CCC/C=C/c1cccc(-c2ccsc2)c1.
What is the InChIKey of methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate?
The InChIKey is AAOCPSACSFFCBY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H20O3S/c1-22-19(21)13-18(20)9-4-2-3-6-15-7-5-8-16(12-15)17-10-11-23-14-17/h3,5-8,10-12,14H,2,4,9,13H2,1H3/b6-3+.
What are the key properties of methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate?
methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate has a molecular weight of 328.43 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate is sourced from PubChem (CID 67787886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).