1-(2-oxobutylamino)heptane-3,5-dione

C11H19NO3 — CID 20709997

IUPAC1-(2-oxobutylamino)heptane-3,5-dione
SMILESCCC(=O)CNCCC(=O)CC(=O)CC
InChIInChI=1S/C11H19NO3/c1-3-9(13)7-11(15)5-6-12-8-10(14)4-2/h12H,3-8H2,1-2H3
InChIKeyYPQLKHXEWWBPSI-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.88
Rot. Bonds9

About 1-(2-oxobutylamino)heptane-3,5-dione

1-(2-oxobutylamino)heptane-3,5-dione (PubChem CID 20709997) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2-oxobutylamino)heptane-3,5-dione.

Molecular Properties

Compound Name1-(2-oxobutylamino)heptane-3,5-dione
PubChem CID20709997
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-(2-oxobutylamino)heptane-3,5-dione
SMILESCCC(=O)CNCCC(=O)CC(=O)CC
InChIInChI=1S/C11H19NO3/c1-3-9(13)7-11(15)5-6-12-8-10(14)4-2/h12H,3-8H2,1-2H3
InChIKeyYPQLKHXEWWBPSI-UHFFFAOYSA-N
XLogP0.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxobutylamino)heptane-3,5-dione?
The IUPAC name of 1-(2-oxobutylamino)heptane-3,5-dione (CID 20709997) is 1-(2-oxobutylamino)heptane-3,5-dione.
What is the SMILES notation for 1-(2-oxobutylamino)heptane-3,5-dione?
The canonical SMILES for 1-(2-oxobutylamino)heptane-3,5-dione is CCC(=O)CNCCC(=O)CC(=O)CC.
What is the InChIKey of 1-(2-oxobutylamino)heptane-3,5-dione?
The InChIKey is YPQLKHXEWWBPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-9(13)7-11(15)5-6-12-8-10(14)4-2/h12H,3-8H2,1-2H3.
What are the key properties of 1-(2-oxobutylamino)heptane-3,5-dione?
1-(2-oxobutylamino)heptane-3,5-dione has a molecular weight of 213.28 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxobutylamino)heptane-3,5-dione is sourced from PubChem (CID 20709997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).