(5S)-7-amino-5-pentoxyheptan-2-one

C12H25NO2 — CID 142863449

IUPAC(5S)-7-amino-5-pentoxyheptan-2-one
SMILESCCCCCO[C@H](CCN)CCC(C)=O
InChIInChI=1S/C12H25NO2/c1-3-4-5-10-15-12(8-9-13)7-6-11(2)14/h12H,3-10,13H2,1-2H3/t12-/m0/s1
InChIKeyVUSIMFNXKDDVOY-LBPRGKRZSA-N
MW215.34 g/mol
LogP2.28
Rot. Bonds10

About (5S)-7-amino-5-pentoxyheptan-2-one

(5S)-7-amino-5-pentoxyheptan-2-one (PubChem CID 142863449) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is (5S)-7-amino-5-pentoxyheptan-2-one.

Molecular Properties

Compound Name(5S)-7-amino-5-pentoxyheptan-2-one
PubChem CID142863449
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name(5S)-7-amino-5-pentoxyheptan-2-one
SMILESCCCCCO[C@H](CCN)CCC(C)=O
InChIInChI=1S/C12H25NO2/c1-3-4-5-10-15-12(8-9-13)7-6-11(2)14/h12H,3-10,13H2,1-2H3/t12-/m0/s1
InChIKeyVUSIMFNXKDDVOY-LBPRGKRZSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.28
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 (5S)-7-amino-5-pentoxyheptan-2-one?
The IUPAC name of (5S)-7-amino-5-pentoxyheptan-2-one (CID 142863449) is (5S)-7-amino-5-pentoxyheptan-2-one.
What is the SMILES notation for (5S)-7-amino-5-pentoxyheptan-2-one?
The canonical SMILES for (5S)-7-amino-5-pentoxyheptan-2-one is CCCCCO[C@H](CCN)CCC(C)=O.
What is the InChIKey of (5S)-7-amino-5-pentoxyheptan-2-one?
The InChIKey is VUSIMFNXKDDVOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-4-5-10-15-12(8-9-13)7-6-11(2)14/h12H,3-10,13H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-7-amino-5-pentoxyheptan-2-one?
(5S)-7-amino-5-pentoxyheptan-2-one has a molecular weight of 215.34 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-amino-5-pentoxyheptan-2-one is sourced from PubChem (CID 142863449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).