7-amino-5,5-dimethyl-1-propoxyheptan-2-one

C12H25NO2 — CID 116574885

IUPAC7-amino-5,5-dimethyl-1-propoxyheptan-2-one
SMILESCCCOCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO2/c1-4-9-15-10-11(14)5-6-12(2,3)7-8-13/h4-10,13H2,1-3H3
InChIKeyJTWKYQRVDPXBFS-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.14
Rot. Bonds9

About 7-amino-5,5-dimethyl-1-propoxyheptan-2-one

7-amino-5,5-dimethyl-1-propoxyheptan-2-one (PubChem CID 116574885) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 7-amino-5,5-dimethyl-1-propoxyheptan-2-one.

Molecular Properties

Compound Name7-amino-5,5-dimethyl-1-propoxyheptan-2-one
PubChem CID116574885
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name7-amino-5,5-dimethyl-1-propoxyheptan-2-one
SMILESCCCOCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO2/c1-4-9-15-10-11(14)5-6-12(2,3)7-8-13/h4-10,13H2,1-3H3
InChIKeyJTWKYQRVDPXBFS-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5,5-dimethyl-1-propoxyheptan-2-one?
The IUPAC name of 7-amino-5,5-dimethyl-1-propoxyheptan-2-one (CID 116574885) is 7-amino-5,5-dimethyl-1-propoxyheptan-2-one.
What is the SMILES notation for 7-amino-5,5-dimethyl-1-propoxyheptan-2-one?
The canonical SMILES for 7-amino-5,5-dimethyl-1-propoxyheptan-2-one is CCCOCC(=O)CCC(C)(C)CCN.
What is the InChIKey of 7-amino-5,5-dimethyl-1-propoxyheptan-2-one?
The InChIKey is JTWKYQRVDPXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-9-15-10-11(14)5-6-12(2,3)7-8-13/h4-10,13H2,1-3H3.
What are the key properties of 7-amino-5,5-dimethyl-1-propoxyheptan-2-one?
7-amino-5,5-dimethyl-1-propoxyheptan-2-one has a molecular weight of 215.34 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5,5-dimethyl-1-propoxyheptan-2-one is sourced from PubChem (CID 116574885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).