4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate

C13H16O4S — CID 21182205

IUPAC4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1cccs1
InChIInChI=1S/C13H16O4S/c1-10(2)12(14)16-7-3-4-8-17-13(15)11-6-5-9-18-11/h5-6,9H,1,3-4,7-8H2,2H3
InChIKeyPGCUROPZXQMKNT-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.80
Rot. Bonds7

About 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate

4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate (PubChem CID 21182205) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
PubChem CID21182205
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
SMILESC=C(C)C(=O)OCCCCOC(=O)c1cccs1
InChIInChI=1S/C13H16O4S/c1-10(2)12(14)16-7-3-4-8-17-13(15)11-6-5-9-18-11/h5-6,9H,1,3-4,7-8H2,2H3
InChIKeyPGCUROPZXQMKNT-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate 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

2-methylprop-2-enoyloxymethyl thiophene-2-carboxylate
CID 20673042
heptyl thiophene-2-carboxylate
CID 574115
2-(2-methylprop-2-enoyloxy)ethyl 5-[5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate;2-(2-methylprop-2-enoyloxy)ethyl thiophene-2-carboxylate;thiophene;trichloroiron
CID 160861948
5-[4-(2-methylprop-2-enoyloxy)butoxycarbonyl]thiophene-2-carboxylic acid
CID 70233901
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
CID 3032008
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
2-thiophen-2-ylsulfonylethyl 2-methylprop-2-enoate
CID 171762676
aminomethyl thiophene-2-carboxylate
CID 142796710

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate (CID 21182205) is 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate is C=C(C)C(=O)OCCCCOC(=O)c1cccs1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate?
The InChIKey is PGCUROPZXQMKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-10(2)12(14)16-7-3-4-8-17-13(15)11-6-5-9-18-11/h5-6,9H,1,3-4,7-8H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate?
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate is sourced from PubChem (CID 21182205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).