3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid

C12H16O3S — CID 76918369

IUPAC3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCCOCc1sccc1C=CC(=O)O
InChIInChI=1S/C12H16O3S/c1-2-3-7-15-9-11-10(6-8-16-11)4-5-12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14)
InChIKeyBWPINYKXISZSLQ-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918369) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76918369
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCCOCc1sccc1C=CC(=O)O
InChIInChI=1S/C12H16O3S/c1-2-3-7-15-9-11-10(6-8-16-11)4-5-12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14)
InChIKeyBWPINYKXISZSLQ-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid 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)-3-[2-(2,2-difluoroethoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 82006090
3-[2-[(2-ethoxyphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917718
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918226
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
(E)-3-[2-[(3-bromophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 82832113
(E)-3-[2-[(3-fluoro-4-methylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 107170226
3-[4-(2-butoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 76908750
3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917849
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80583215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 76918369) is 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid is CCCCOCc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is BWPINYKXISZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-3-7-15-9-11-10(6-8-16-11)4-5-12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14).
What are the key properties of 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 240.32 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butoxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).