3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid

C13H25NO3 — CID 59616496

IUPAC3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)NC(CC(=O)O)CC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(15)7-9(8-11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)
InChIKeyHDOKUKFPIGQDLM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.22
Rot. Bonds5

About 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid

3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 59616496) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
PubChem CID59616496
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)NC(CC(=O)O)CC(=O)C(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(15)7-9(8-11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)
InChIKeyHDOKUKFPIGQDLM-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid (CID 59616496) is 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid is CC(C)(C)NC(CC(=O)O)CC(=O)C(C)(C)C.
What is the InChIKey of 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The InChIKey is HDOKUKFPIGQDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)10(15)7-9(8-11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 59616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).