5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid

C16H22O4S — CID 79899253

IUPAC5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
SMILESCCc1cc(OC2CCOC3(CCCC3)C2)c(C(=O)O)s1
InChIInChI=1S/C16H22O4S/c1-2-12-9-13(14(21-12)15(17)18)20-11-5-8-19-16(10-11)6-3-4-7-16/h9,11H,2-8,10H2,1H3,(H,17,18)
InChIKeyYNQCQAXRCRAKAQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.88
Rot. Bonds4

About 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid

5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid (PubChem CID 79899253) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
PubChem CID79899253
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid
SMILESCCc1cc(OC2CCOC3(CCCC3)C2)c(C(=O)O)s1
InChIInChI=1S/C16H22O4S/c1-2-12-9-13(14(21-12)15(17)18)20-11-5-8-19-16(10-11)6-3-4-7-16/h9,11H,2-8,10H2,1H3,(H,17,18)
InChIKeyYNQCQAXRCRAKAQ-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid (CID 79899253) is 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid is CCc1cc(OC2CCOC3(CCCC3)C2)c(C(=O)O)s1.
What is the InChIKey of 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid?
The InChIKey is YNQCQAXRCRAKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-2-12-9-13(14(21-12)15(17)18)20-11-5-8-19-16(10-11)6-3-4-7-16/h9,11H,2-8,10H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid?
5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(6-oxaspiro[4.5]decan-9-yloxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 79899253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).