4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid

C14H25NO5S — CID 79874697

IUPAC4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H25NO5S/c1-13(2,3)10(6-7-11(16)17)8-9-15-12(18)14(4,5)21(15,19)20/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyKZODNOPJGNLUIC-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.85
Rot. Bonds6

About 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid

4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid (PubChem CID 79874697) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid
PubChem CID79874697
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C14H25NO5S/c1-13(2,3)10(6-7-11(16)17)8-9-15-12(18)14(4,5)21(15,19)20/h10H,6-9H2,1-5H3,(H,16,17)
InChIKeyKZODNOPJGNLUIC-UHFFFAOYSA-N
XLogP1.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid
CID 79873560
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]pentanoic acid
CID 79874925
4-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79874926
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4,4-dimethylhexanoic acid
CID 79875273
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylheptanoic acid
CID 79875457
3-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid
CID 79875807
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)hexanoic acid
CID 79876136
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylhexanoic acid
CID 79876141
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 79876142
6-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-ethylhexanoic acid
CID 79876296
4-[2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]heptanoic acid
CID 79876479
5-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid
CID 79886960

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid (CID 79874697) is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid is CC(C)(C)C(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]-5,5-dimethylhexanoic acid?
The InChIKey is KZODNOPJGNLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-13(2,3)10(6-7-11(16)17)8-9-15-12(18)14(4,5)21(15,19)20/h10H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid?
4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5,5-dimethylhexanoic acid has a molecular weight of 319.42 g/mol, XLogP of 1.85, 6 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]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 79874697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).