3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one

C12H25NO — CID 164974261

IUPAC3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)NC(C)C
InChIInChI=1S/C12H25NO/c1-9(2)13-12(6,7)8-11(4,5)10(3)14/h9,13H,8H2,1-7H3
InChIKeyDOBAHZHGTZBJNY-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.77
Rot. Bonds5

About 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one

3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one (PubChem CID 164974261) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
PubChem CID164974261
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
SMILESCC(=O)C(C)(C)CC(C)(C)NC(C)C
InChIInChI=1S/C12H25NO/c1-9(2)13-12(6,7)8-11(4,5)10(3)14/h9,13H,8H2,1-7H3
InChIKeyDOBAHZHGTZBJNY-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one?
The IUPAC name of 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one (CID 164974261) is 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one.
What is the SMILES notation for 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one?
The canonical SMILES for 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one is CC(=O)C(C)(C)CC(C)(C)NC(C)C.
What is the InChIKey of 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one?
The InChIKey is DOBAHZHGTZBJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-9(2)13-12(6,7)8-11(4,5)10(3)14/h9,13H,8H2,1-7H3.
What are the key properties of 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one?
3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one has a molecular weight of 199.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one is sourced from PubChem (CID 164974261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).