3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid

C11H14O3S — CID 76974991

IUPAC3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COCCc1cccs1
InChIInChI=1S/C11H14O3S/c1-9(7-11(12)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3,(H,12,13)
InChIKeyHYCVTQSGDITBRL-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.34
Rot. Bonds6

About 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid

3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid (PubChem CID 76974991) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid
PubChem CID76974991
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COCCc1cccs1
InChIInChI=1S/C11H14O3S/c1-9(7-11(12)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3,(H,12,13)
InChIKeyHYCVTQSGDITBRL-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.34
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'}

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Related Compounds

2-(2-thiophen-2-ylethoxy)acetohydrazide
CID 63571119
(Z)-3-methyl-4-(thiophen-2-ylmethylamino)but-2-enoic acid
CID 103237384
1-(5-methylthiophen-2-yl)-2-(2-thiophen-2-ylethoxy)ethanone
CID 62033658
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
1-(4-propan-2-ylphenyl)-2-(2-thiophen-2-ylethoxy)ethanone
CID 62033111
2-[1-(2-thiophen-2-ylethoxymethyl)cyclopropyl]acetic acid
CID 65497413
2-fluoro-5-(2-thiophen-2-ylethoxymethyl)benzoic acid
CID 107881207
5-thiophen-2-ylpent-2-enoic acid
CID 71424495
5-(2-thiophen-2-ylethoxymethyl)furan-3-carboxylic acid
CID 62268855
1-[5-(2-thiophen-2-ylethoxy)-2-pyridinyl]ethanone
CID 83119183
2-thiophen-2-ylethyl 3-amino-2-methylpropanoate
CID 62669004
3-(2-thiophen-2-ylethoxy)thiophene-2-carboxylic acid
CID 63774713

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid (CID 76974991) is 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid is CC(=CC(=O)O)COCCc1cccs1.
What is the InChIKey of 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid?
The InChIKey is HYCVTQSGDITBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9(7-11(12)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7H,4-5,8H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid?
3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-thiophen-2-ylethoxy)but-2-enoic acid is sourced from PubChem (CID 76974991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).