4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one

C17H33NO2 — CID 22972995

IUPAC4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one
SMILESCC(C)(C)NC(CCC1CCOCC1)C(=O)C(C)(C)C
InChIInChI=1S/C17H33NO2/c1-16(2,3)15(19)14(18-17(4,5)6)8-7-13-9-11-20-12-10-13/h13-14,18H,7-12H2,1-6H3
InChIKeyAORNIHRVXRYUSY-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.57
Rot. Bonds5

About 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one

4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one (PubChem CID 22972995) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one
PubChem CID22972995
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one
SMILESCC(C)(C)NC(CCC1CCOCC1)C(=O)C(C)(C)C
InChIInChI=1S/C17H33NO2/c1-16(2,3)15(19)14(18-17(4,5)6)8-7-13-9-11-20-12-10-13/h13-14,18H,7-12H2,1-6H3
InChIKeyAORNIHRVXRYUSY-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one?
The IUPAC name of 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one (CID 22972995) is 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one.
What is the SMILES notation for 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one?
The canonical SMILES for 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one is CC(C)(C)NC(CCC1CCOCC1)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one?
The InChIKey is AORNIHRVXRYUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-16(2,3)15(19)14(18-17(4,5)6)8-7-13-9-11-20-12-10-13/h13-14,18H,7-12H2,1-6H3.
What are the key properties of 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one?
4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one has a molecular weight of 283.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,2-dimethyl-6-(oxan-4-yl)hexan-3-one is sourced from PubChem (CID 22972995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).