4-methylidene-1-(prop-2-ynylamino)hexan-2-one

C10H15NO — CID 116589640

IUPAC4-methylidene-1-(prop-2-ynylamino)hexan-2-one
SMILESC#CCNCC(=O)CC(=C)CC
InChIInChI=1S/C10H15NO/c1-4-6-11-8-10(12)7-9(3)5-2/h1,11H,3,5-8H2,2H3
InChIKeyRCMWKEIPPKTUMX-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.13
Rot. Bonds6

About 4-methylidene-1-(prop-2-ynylamino)hexan-2-one

4-methylidene-1-(prop-2-ynylamino)hexan-2-one (PubChem CID 116589640) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-methylidene-1-(prop-2-ynylamino)hexan-2-one.

Molecular Properties

Compound Name4-methylidene-1-(prop-2-ynylamino)hexan-2-one
PubChem CID116589640
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name4-methylidene-1-(prop-2-ynylamino)hexan-2-one
SMILESC#CCNCC(=O)CC(=C)CC
InChIInChI=1S/C10H15NO/c1-4-6-11-8-10(12)7-9(3)5-2/h1,11H,3,5-8H2,2H3
InChIKeyRCMWKEIPPKTUMX-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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Related Compounds

5-Methyl-1-(2,2,2-trifluoroethylamino)hex-5-en-2-one
CID 114477998
4-Methylidene-1-(2,2,2-trifluoroethylamino)hexan-2-one
CID 116588753
(3S)-5-methyl-3-(methylamino)hex-5-en-2-one
CID 163768945
5-Methyl-3-(methylamino)hex-5-en-2-one
CID 170215916
5-Methyl-1-(methylamino)hex-5-en-2-one
CID 114477872
5-Methyl-1-(propan-2-ylamino)hex-5-en-2-one
CID 114477877
1-(Butan-2-ylamino)-5-methylhex-5-en-2-one
CID 114477882
1-(Cyclopropylmethylamino)-5-methylhex-5-en-2-one
CID 114477887
1-(Ethylamino)-5-methylhex-5-en-2-one
CID 114477907
5-Methyl-1-(propylamino)hex-5-en-2-one
CID 114477908
1-(Tert-butylamino)-5-methylhex-5-en-2-one
CID 114477999
5-Methyl-1-(prop-2-ynylamino)hex-5-en-2-one
CID 114478001

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-1-(prop-2-ynylamino)hexan-2-one?
The IUPAC name of 4-methylidene-1-(prop-2-ynylamino)hexan-2-one (CID 116589640) is 4-methylidene-1-(prop-2-ynylamino)hexan-2-one.
What is the SMILES notation for 4-methylidene-1-(prop-2-ynylamino)hexan-2-one?
The canonical SMILES for 4-methylidene-1-(prop-2-ynylamino)hexan-2-one is C#CCNCC(=O)CC(=C)CC.
What is the InChIKey of 4-methylidene-1-(prop-2-ynylamino)hexan-2-one?
The InChIKey is RCMWKEIPPKTUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-6-11-8-10(12)7-9(3)5-2/h1,11H,3,5-8H2,2H3.
What are the key properties of 4-methylidene-1-(prop-2-ynylamino)hexan-2-one?
4-methylidene-1-(prop-2-ynylamino)hexan-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 4-methylidene-1-(prop-2-ynylamino)hexan-2-one is sourced from PubChem (CID 116589640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).