3-ethyl-7-(methylamino)heptan-2-one

C10H21NO — CID 23544767

IUPAC3-ethyl-7-(methylamino)heptan-2-one
SMILESCCC(CCCCNC)C(C)=O
InChIInChI=1S/C10H21NO/c1-4-10(9(2)12)7-5-6-8-11-3/h10-11H,4-8H2,1-3H3
InChIKeyFGUUFWKFIXHQMH-UHFFFAOYSA-N
MW171.28 g/mol
LogP1.99
Rot. Bonds7

About 3-ethyl-7-(methylamino)heptan-2-one

3-ethyl-7-(methylamino)heptan-2-one (PubChem CID 23544767) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 3-ethyl-7-(methylamino)heptan-2-one.

Molecular Properties

Compound Name3-ethyl-7-(methylamino)heptan-2-one
PubChem CID23544767
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name3-ethyl-7-(methylamino)heptan-2-one
SMILESCCC(CCCCNC)C(C)=O
InChIInChI=1S/C10H21NO/c1-4-10(9(2)12)7-5-6-8-11-3/h10-11H,4-8H2,1-3H3
InChIKeyFGUUFWKFIXHQMH-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-ethyl-7-(methylamino)heptan-2-one?
The IUPAC name of 3-ethyl-7-(methylamino)heptan-2-one (CID 23544767) is 3-ethyl-7-(methylamino)heptan-2-one.
What is the SMILES notation for 3-ethyl-7-(methylamino)heptan-2-one?
The canonical SMILES for 3-ethyl-7-(methylamino)heptan-2-one is CCC(CCCCNC)C(C)=O.
What is the InChIKey of 3-ethyl-7-(methylamino)heptan-2-one?
The InChIKey is FGUUFWKFIXHQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-4-10(9(2)12)7-5-6-8-11-3/h10-11H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-7-(methylamino)heptan-2-one?
3-ethyl-7-(methylamino)heptan-2-one has a molecular weight of 171.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(methylamino)heptan-2-one is sourced from PubChem (CID 23544767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).