5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one

C10H15NO — CID 114478001

IUPAC5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one
SMILESC#CCNCC(=O)CCC(=C)C
InChIInChI=1S/C10H15NO/c1-4-7-11-8-10(12)6-5-9(2)3/h1,11H,2,5-8H2,3H3
InChIKeyYPFVMGFRWVEFGP-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.13
Rot. Bonds6

About 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one

5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one (PubChem CID 114478001) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one.

Molecular Properties

Compound Name5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one
PubChem CID114478001
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one
SMILESC#CCNCC(=O)CCC(=C)C
InChIInChI=1S/C10H15NO/c1-4-7-11-8-10(12)6-5-9(2)3/h1,11H,2,5-8H2,3H3
InChIKeyYPFVMGFRWVEFGP-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one?
The IUPAC name of 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one (CID 114478001) is 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one.
What is the SMILES notation for 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one?
The canonical SMILES for 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one is C#CCNCC(=O)CCC(=C)C.
What is the InChIKey of 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one?
The InChIKey is YPFVMGFRWVEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-7-11-8-10(12)6-5-9(2)3/h1,11H,2,5-8H2,3H3.
What are the key properties of 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one?
5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one has a molecular weight of 165.24 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(prop-2-ynylamino)hex-5-en-2-one is sourced from PubChem (CID 114478001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).