6-amino-2,2-diethyl-3-oxohex-4-ynal

C10H15NO2 — CID 57253046

IUPAC6-amino-2,2-diethyl-3-oxohex-4-ynal
SMILESCCC(C=O)(CC)C(=O)C#CCN
InChIInChI=1S/C10H15NO2/c1-3-10(4-2,8-12)9(13)6-5-7-11/h8H,3-4,7,11H2,1-2H3
InChIKeyWNGOATXDSHWTTE-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.52
Rot. Bonds4

About 6-amino-2,2-diethyl-3-oxohex-4-ynal

6-amino-2,2-diethyl-3-oxohex-4-ynal (PubChem CID 57253046) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 6-amino-2,2-diethyl-3-oxohex-4-ynal.

Molecular Properties

Compound Name6-amino-2,2-diethyl-3-oxohex-4-ynal
PubChem CID57253046
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name6-amino-2,2-diethyl-3-oxohex-4-ynal
SMILESCCC(C=O)(CC)C(=O)C#CCN
InChIInChI=1S/C10H15NO2/c1-3-10(4-2,8-12)9(13)6-5-7-11/h8H,3-4,7,11H2,1-2H3
InChIKeyWNGOATXDSHWTTE-UHFFFAOYSA-N
XLogP0.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-diethyl-3-oxohex-4-ynal?
The IUPAC name of 6-amino-2,2-diethyl-3-oxohex-4-ynal (CID 57253046) is 6-amino-2,2-diethyl-3-oxohex-4-ynal.
What is the SMILES notation for 6-amino-2,2-diethyl-3-oxohex-4-ynal?
The canonical SMILES for 6-amino-2,2-diethyl-3-oxohex-4-ynal is CCC(C=O)(CC)C(=O)C#CCN.
What is the InChIKey of 6-amino-2,2-diethyl-3-oxohex-4-ynal?
The InChIKey is WNGOATXDSHWTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-10(4-2,8-12)9(13)6-5-7-11/h8H,3-4,7,11H2,1-2H3.
What are the key properties of 6-amino-2,2-diethyl-3-oxohex-4-ynal?
6-amino-2,2-diethyl-3-oxohex-4-ynal has a molecular weight of 181.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-diethyl-3-oxohex-4-ynal is sourced from PubChem (CID 57253046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).