1-(tert-butylamino)hex-5-yn-3-one

C10H17NO — CID 116557807

IUPAC1-(tert-butylamino)hex-5-yn-3-one
SMILESC#CCC(=O)CCNC(C)(C)C
InChIInChI=1S/C10H17NO/c1-5-6-9(12)7-8-11-10(2,3)4/h1,11H,6-8H2,2-4H3
InChIKeyLXMHSGBMPXUVCT-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.36
Rot. Bonds4

About 1-(tert-butylamino)hex-5-yn-3-one

1-(tert-butylamino)hex-5-yn-3-one (PubChem CID 116557807) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(tert-butylamino)hex-5-yn-3-one.

Molecular Properties

Compound Name1-(tert-butylamino)hex-5-yn-3-one
PubChem CID116557807
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(tert-butylamino)hex-5-yn-3-one
SMILESC#CCC(=O)CCNC(C)(C)C
InChIInChI=1S/C10H17NO/c1-5-6-9(12)7-8-11-10(2,3)4/h1,11H,6-8H2,2-4H3
InChIKeyLXMHSGBMPXUVCT-UHFFFAOYSA-N
XLogP1.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
5-(tert-butylamino)pent-1-en-3-one
CID 116557902
nona-1,8-diyne-4,6-dione
CID 88862196
tert-butyl N-[3-(tert-butylamino)propanoyl]carbamate
CID 87756402
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
dodec-1-yn-4-one
CID 114961959
4-(tert-butylamino)butanoyl iodide
CID 126602770
hexadec-1-yn-4-one
CID 170548739
4-oxohept-6-ynamide
CID 158101819
3-(tert-butylamino)-1-(4-tert-butylpiperazin-1-yl)propan-1-one
CID 61430295
4-(tert-butylamino)-1-(4-methyl-1,3-thiazol-2-yl)butan-2-one
CID 116558009
4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
CID 116557955

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)hex-5-yn-3-one?
The IUPAC name of 1-(tert-butylamino)hex-5-yn-3-one (CID 116557807) is 1-(tert-butylamino)hex-5-yn-3-one.
What is the SMILES notation for 1-(tert-butylamino)hex-5-yn-3-one?
The canonical SMILES for 1-(tert-butylamino)hex-5-yn-3-one is C#CCC(=O)CCNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)hex-5-yn-3-one?
The InChIKey is LXMHSGBMPXUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-6-9(12)7-8-11-10(2,3)4/h1,11H,6-8H2,2-4H3.
What are the key properties of 1-(tert-butylamino)hex-5-yn-3-one?
1-(tert-butylamino)hex-5-yn-3-one has a molecular weight of 167.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)hex-5-yn-3-one is sourced from PubChem (CID 116557807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).