5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid

C13H18O4S — CID 65158380

IUPAC5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
SMILESCc1cc(OCCCC2CCCO2)c(C(=O)O)s1
InChIInChI=1S/C13H18O4S/c1-9-8-11(12(18-9)13(14)15)17-7-3-5-10-4-2-6-16-10/h8,10H,2-7H2,1H3,(H,14,15)
InChIKeyXIWIRLNCFYCPGB-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.09
Rot. Bonds6

About 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid

5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid (PubChem CID 65158380) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
PubChem CID65158380
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
SMILESCc1cc(OCCCC2CCCO2)c(C(=O)O)s1
InChIInChI=1S/C13H18O4S/c1-9-8-11(12(18-9)13(14)15)17-7-3-5-10-4-2-6-16-10/h8,10H,2-7H2,1H3,(H,14,15)
InChIKeyXIWIRLNCFYCPGB-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.09
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

5-ethyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid
CID 65158382
3-[2-(oxolan-2-yl)ethoxy]-5-propylthiophene-2-carboxylic acid
CID 65158430
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
3-ethoxy-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65161179
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
5-methoxy-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159007
[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 65162887
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid (CID 65158380) is 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid is Cc1cc(OCCCC2CCCO2)c(C(=O)O)s1.
What is the InChIKey of 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid?
The InChIKey is XIWIRLNCFYCPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-8-11(12(18-9)13(14)15)17-7-3-5-10-4-2-6-16-10/h8,10H,2-7H2,1H3,(H,14,15).
What are the key properties of 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid?
5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(oxolan-2-yl)propoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 65158380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).