5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate

C18H20O3S — CID 162853327

IUPAC5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate
SMILESC=CC=Cc1ccc(C#CC=CCOC(=O)CC(C)(C)O)s1
InChIInChI=1S/C18H20O3S/c1-4-5-9-15-11-12-16(22-15)10-7-6-8-13-21-17(19)14-18(2,3)20/h4-6,8-9,11-12,20H,1,13-14H2,2-3H3
InChIKeyOPEZFDPWJXJSJR-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.56
Rot. Bonds6

About 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate

5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate (PubChem CID 162853327) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate
PubChem CID162853327
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate
SMILESC=CC=Cc1ccc(C#CC=CCOC(=O)CC(C)(C)O)s1
InChIInChI=1S/C18H20O3S/c1-4-5-9-15-11-12-16(22-15)10-7-6-8-13-21-17(19)14-18(2,3)20/h4-6,8-9,11-12,20H,1,13-14H2,2-3H3
InChIKeyOPEZFDPWJXJSJR-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 163188281
Diethyl 2-[5-(1-octynyl)-2-thienylmethylene]propan-1,3-dioate
CID 20147153
Ethyl 3-hydroxy-7-(thiophen-2-YL)hept-4-EN-6-ynoate
CID 71382180
Methyl 3-hydroxy-2-methylidene-5-thiophen-2-ylpent-4-ynoate
CID 121005930
5-(5-Methylthiophen-2-yl)pent-2-en-4-ynyl 2-methylpropanoate
CID 162856872
(7-Oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl) 3-methylbutanoate
CID 162885663
[(5R)-7-oxo-1-thiophen-2-ylnon-3-en-1-yn-5-yl] 3-methylbutanoate
CID 162885664
5-(5-Methylthiophen-2-yl)pent-2-en-4-ynyl 3-methylbutanoate
CID 162926607

Frequently Asked Questions

What is the IUPAC name of 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate (CID 162853327) is 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate is C=CC=Cc1ccc(C#CC=CCOC(=O)CC(C)(C)O)s1.
What is the InChIKey of 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate?
The InChIKey is OPEZFDPWJXJSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-4-5-9-15-11-12-16(22-15)10-7-6-8-13-21-17(19)14-18(2,3)20/h4-6,8-9,11-12,20H,1,13-14H2,2-3H3.
What are the key properties of 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate?
5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate has a molecular weight of 316.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 162853327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).