4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid

C16H27NO3S — CID 90981865

IUPAC4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid
SMILESCCCC(C(O)Cc1nccs1)C(C)(CC)CCC(=O)O
InChIInChI=1S/C16H27NO3S/c1-4-6-12(13(18)11-14-17-9-10-21-14)16(3,5-2)8-7-15(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyPVXUVKXGHVDZMV-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.74
Rot. Bonds10

About 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid

4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid (PubChem CID 90981865) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid.

Molecular Properties

Compound Name4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid
PubChem CID90981865
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid
SMILESCCCC(C(O)Cc1nccs1)C(C)(CC)CCC(=O)O
InChIInChI=1S/C16H27NO3S/c1-4-6-12(13(18)11-14-17-9-10-21-14)16(3,5-2)8-7-15(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20)
InChIKeyPVXUVKXGHVDZMV-UHFFFAOYSA-N
XLogP3.74
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid?
The IUPAC name of 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid (CID 90981865) is 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid.
What is the SMILES notation for 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid?
The canonical SMILES for 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid is CCCC(C(O)Cc1nccs1)C(C)(CC)CCC(=O)O.
What is the InChIKey of 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid?
The InChIKey is PVXUVKXGHVDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-6-12(13(18)11-14-17-9-10-21-14)16(3,5-2)8-7-15(19)20/h9-10,12-13,18H,4-8,11H2,1-3H3,(H,19,20).
What are the key properties of 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid?
4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid has a molecular weight of 313.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-hydroxy-2-(1,3-thiazol-2-yl)ethyl]-4-methyloctanoic acid is sourced from PubChem (CID 90981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).