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

C18H22O3S — CID 162885663

IUPAC(7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate
SMILESCCC(=O)CC(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
InChIKeyLQVIXLRPXYSVEP-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.98
Rot. Bonds7

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

(7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate (PubChem CID 162885663) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate
PubChem CID162885663
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate
SMILESCCC(=O)CC(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
InChIKeyLQVIXLRPXYSVEP-UHFFFAOYSA-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

[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
CID 163186129
[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
5-(5-Buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate
CID 162853327
methyl 3-oxo-5-[(E)-3-thiophen-2-ylprop-2-enoxy]pentanoate
CID 146652823
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
ethyl (Z)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
CID 134887596
1-Thiophen-2-ylhept-2-ynyl 2,2-dimethylpropanoate
CID 166437527
ethyl (E)-2-(cyclohepta-1,3,5-triene-1-carbonyl)-3-thiophen-2-ylprop-2-enoate
CID 11087901
ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 11042358
ethyl (2E)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 12582893
6-Thiophen-2-ylhex-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 53648242

Frequently Asked Questions

What is the IUPAC name of (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate?
The IUPAC name of (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate (CID 162885663) is (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate.
What is the SMILES notation for (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate?
The canonical SMILES for (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate is CCC(=O)CC(C=CC#Cc1cccs1)OC(=O)CC(C)C.
What is the InChIKey of (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate?
The InChIKey is LQVIXLRPXYSVEP-UHFFFAOYSA-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.
What are the key properties of (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate?
(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 (7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate is sourced from PubChem (CID 162885663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).