3-hydroxypropyl 5-propylthiophene-2-carboxylate

C11H16O3S — CID 139420847

IUPAC3-hydroxypropyl 5-propylthiophene-2-carboxylate
SMILESCCCc1ccc(C(=O)OCCCO)s1
InChIInChI=1S/C11H16O3S/c1-2-4-9-5-6-10(15-9)11(13)14-8-3-7-12/h5-6,12H,2-4,7-8H2,1H3
InChIKeyALOIMUHZQAUBCT-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.24
Rot. Bonds6

About 3-hydroxypropyl 5-propylthiophene-2-carboxylate

3-hydroxypropyl 5-propylthiophene-2-carboxylate (PubChem CID 139420847) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-hydroxypropyl 5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 5-propylthiophene-2-carboxylate
PubChem CID139420847
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3-hydroxypropyl 5-propylthiophene-2-carboxylate
SMILESCCCc1ccc(C(=O)OCCCO)s1
InChIInChI=1S/C11H16O3S/c1-2-4-9-5-6-10(15-9)11(13)14-8-3-7-12/h5-6,12H,2-4,7-8H2,1H3
InChIKeyALOIMUHZQAUBCT-UHFFFAOYSA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
methyl 5-propylthiophene-2-carboxylate
CID 14933665
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128
butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
CID 90013182
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
methyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 23339561
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 18984537

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 5-propylthiophene-2-carboxylate?
The IUPAC name of 3-hydroxypropyl 5-propylthiophene-2-carboxylate (CID 139420847) is 3-hydroxypropyl 5-propylthiophene-2-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 5-propylthiophene-2-carboxylate?
The canonical SMILES for 3-hydroxypropyl 5-propylthiophene-2-carboxylate is CCCc1ccc(C(=O)OCCCO)s1.
What is the InChIKey of 3-hydroxypropyl 5-propylthiophene-2-carboxylate?
The InChIKey is ALOIMUHZQAUBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-4-9-5-6-10(15-9)11(13)14-8-3-7-12/h5-6,12H,2-4,7-8H2,1H3.
What are the key properties of 3-hydroxypropyl 5-propylthiophene-2-carboxylate?
3-hydroxypropyl 5-propylthiophene-2-carboxylate has a molecular weight of 228.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 5-propylthiophene-2-carboxylate is sourced from PubChem (CID 139420847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).