3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid

C12H16O4S — CID 65213841

IUPAC3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(OCC2(O)CCCC2)c(C(=O)O)s1
InChIInChI=1S/C12H16O4S/c1-8-6-9(10(17-8)11(13)14)16-7-12(15)4-2-3-5-12/h6,15H,2-5,7H2,1H3,(H,13,14)
InChIKeyNTTIMTVMBRLTDV-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.44
Rot. Bonds4

About 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid

3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid (PubChem CID 65213841) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid
PubChem CID65213841
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid
SMILESCc1cc(OCC2(O)CCCC2)c(C(=O)O)s1
InChIInChI=1S/C12H16O4S/c1-8-6-9(10(17-8)11(13)14)16-7-12(15)4-2-3-5-12/h6,15H,2-5,7H2,1H3,(H,13,14)
InChIKeyNTTIMTVMBRLTDV-UHFFFAOYSA-N
XLogP2.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid (CID 65213841) is 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid is Cc1cc(OCC2(O)CCCC2)c(C(=O)O)s1.
What is the InChIKey of 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid?
The InChIKey is NTTIMTVMBRLTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-8-6-9(10(17-8)11(13)14)16-7-12(15)4-2-3-5-12/h6,15H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid?
3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclopentyl)methoxy]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 65213841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).