5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate

C15H18O2S — CID 162926607

IUPAC5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate
SMILESCc1ccc(C#CC=CCOC(=O)CC(C)C)s1
InChIInChI=1S/C15H18O2S/c1-12(2)11-15(16)17-10-6-4-5-7-14-9-8-13(3)18-14/h4,6,8-9,12H,10-11H2,1-3H3
InChIKeyBMIBNQMBAFMHIM-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.55
Rot. Bonds4

About 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate

5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate (PubChem CID 162926607) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate
PubChem CID162926607
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate
SMILESCc1ccc(C#CC=CCOC(=O)CC(C)C)s1
InChIInChI=1S/C15H18O2S/c1-12(2)11-15(16)17-10-6-4-5-7-14-9-8-13(3)18-14/h4,6,8-9,12H,10-11H2,1-3H3
InChIKeyBMIBNQMBAFMHIM-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate?
The IUPAC name of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate (CID 162926607) is 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate?
The canonical SMILES for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate is Cc1ccc(C#CC=CCOC(=O)CC(C)C)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate?
The InChIKey is BMIBNQMBAFMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-12(2)11-15(16)17-10-6-4-5-7-14-9-8-13(3)18-14/h4,6,8-9,12H,10-11H2,1-3H3.
What are the key properties of 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate?
5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate has a molecular weight of 262.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate is sourced from PubChem (CID 162926607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).