[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate

C18H22O3S — CID 163186129

IUPAC[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
SMILESCCC(=O)[C@H](C/C=C/C#Cc1cccs1)OC(=O)CC(C)C
InChIInChI=1S/C18H22O3S/c1-4-16(19)17(21-18(20)13-14(2)3)11-7-5-6-9-15-10-8-12-22-15/h5,7-8,10,12,14,17H,4,11,13H2,1-3H3/b7-5+/t17-/m0/s1
InChIKeyXGQZFEXJNDNMRC-UABRLCRWSA-N
MW318.44 g/mol
LogP3.98
Rot. Bonds7

About [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate

[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate (PubChem CID 163186129) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
PubChem CID163186129
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
SMILESCCC(=O)[C@H](C/C=C/C#Cc1cccs1)OC(=O)CC(C)C
InChIInChI=1S/C18H22O3S/c1-4-16(19)17(21-18(20)13-14(2)3)11-7-5-6-9-15-10-8-12-22-15/h5,7-8,10,12,14,17H,4,11,13H2,1-3H3/b7-5+/t17-/m0/s1
InChIKeyXGQZFEXJNDNMRC-UABRLCRWSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Isovaleryloxy-1-butynyl)-2,2'-bithiophene
CID 9840009
[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
2-Thiopheneacetic acid, hex-4-yn-3-yl ester
CID 531188
2-Thiopheneacetic acid, 2-methyloct-5-yn-4-yl ester
CID 531190
2-Thiopheneacetic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
CID 531191
2-Thiopheneacetic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester
CID 531192
4-Thiophen-2-ylbut-3-yn-2-yl acetate
CID 162413004
2-(2-Thienyl)ethyl 2-methylbutyrate
CID 3023726
butyl 3-thiophen-2-yl-4,5-dihydro-1H-indene-1-carboxylate
CID 57187003
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309956
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Ethyl 2-(2-thiophen-2-ylpropoxy)propanoate
CID 142657423

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate?
The IUPAC name of [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate (CID 163186129) is [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate?
The canonical SMILES for [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate is CCC(=O)[C@H](C/C=C/C#Cc1cccs1)OC(=O)CC(C)C.
What is the InChIKey of [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate?
The InChIKey is XGQZFEXJNDNMRC-UABRLCRWSA-N. The full InChI is InChI=1S/C18H22O3S/c1-4-16(19)17(21-18(20)13-14(2)3)11-7-5-6-9-15-10-8-12-22-15/h5,7-8,10,12,14,17H,4,11,13H2,1-3H3/b7-5+/t17-/m0/s1.
What are the key properties of [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate?
[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate has a molecular weight of 318.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate is sourced from PubChem (CID 163186129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).