[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate

C18H22O3S — CID 162885664

IUPAC[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
SMILESCCC(=O)C[C@H](C=CC#Cc1cccs1)OC(=O)CC(C)C
InChIInChI=1S/C18H22O3S/c1-4-15(19)13-16(21-18(20)12-14(2)3)8-5-6-9-17-10-7-11-22-17/h5,7-8,10-11,14,16H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLQVIXLRPXYSVEP-INIZCTEOSA-N
MW318.44 g/mol
LogP3.98
Rot. Bonds7

About [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate

[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate (PubChem CID 162885664) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
PubChem CID162885664
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
SMILESCCC(=O)C[C@H](C=CC#Cc1cccs1)OC(=O)CC(C)C
InChIInChI=1S/C18H22O3S/c1-4-15(19)13-16(21-18(20)12-14(2)3)8-5-6-9-17-10-7-11-22-17/h5,7-8,10-11,14,16H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLQVIXLRPXYSVEP-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate?
The IUPAC name of [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate (CID 162885664) is [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate?
The canonical SMILES for [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate is CCC(=O)C[C@H](C=CC#Cc1cccs1)OC(=O)CC(C)C.
What is the InChIKey of [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate?
The InChIKey is LQVIXLRPXYSVEP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O3S/c1-4-15(19)13-16(21-18(20)12-14(2)3)8-5-6-9-17-10-7-11-22-17/h5,7-8,10-11,14,16H,4,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate?
[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-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 [(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate is sourced from PubChem (CID 162885664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).