(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid

C13H18O4S — CID 103489618

IUPAC(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCOCC(C)OCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C13H18O4S/c1-3-16-7-10(2)17-8-12-6-11(9-18-12)4-5-13(14)15/h4-6,9-10H,3,7-8H2,1-2H3,(H,14,15)/b5-4+
InChIKeyVVGPXWCLSAJWLM-SNAWJCMRSA-N
MW270.35 g/mol
LogP2.79
Rot. Bonds8

About (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 103489618) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID103489618
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCOCC(C)OCc1cc(/C=C/C(=O)O)cs1
InChIInChI=1S/C13H18O4S/c1-3-16-7-10(2)17-8-12-6-11(9-18-12)4-5-13(14)15/h4-6,9-10H,3,7-8H2,1-2H3,(H,14,15)/b5-4+
InChIKeyVVGPXWCLSAJWLM-SNAWJCMRSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 77112725
3-[5-(3-phenylpropoxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76929532
3-[5-[(2,5-dimethylphenoxy)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918836
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid (CID 103489618) is (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid is CCOCC(C)OCc1cc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VVGPXWCLSAJWLM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-16-7-10(2)17-8-12-6-11(9-18-12)4-5-13(14)15/h4-6,9-10H,3,7-8H2,1-2H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 103489618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).