4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid

C13H23NO5S — CID 79876479

IUPAC4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H23NO5S/c1-4-5-10(6-7-11(15)16)8-9-14-12(17)13(2,3)20(14,18)19/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyBLLAPMBLORYJHK-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.61
Rot. Bonds8

About 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid

4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid (PubChem CID 79876479) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid
PubChem CID79876479
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H23NO5S/c1-4-5-10(6-7-11(15)16)8-9-14-12(17)13(2,3)20(14,18)19/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyBLLAPMBLORYJHK-UHFFFAOYSA-N
XLogP1.61
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid (CID 79876479) is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid is CCCC(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid?
The InChIKey is BLLAPMBLORYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-4-5-10(6-7-11(15)16)8-9-14-12(17)13(2,3)20(14,18)19/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid?
4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid has a molecular weight of 305.40 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid is sourced from PubChem (CID 79876479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).