3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane

C14H25NO2 — CID 143359387

IUPAC3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane
SMILESC.C.C#CCCC(CC)C(=O)C(=O)NCC=C
InChIInChI=1S/C12H17NO2.2CH4/c1-4-7-8-10(6-3)11(14)12(15)13-9-5-2;;/h1,5,10H,2,6-9H2,3H3,(H,13,15);2*1H4
InChIKeyYESAUNDXYHDXAD-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.57
Rot. Bonds7

About 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane

3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane (PubChem CID 143359387) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane.

Molecular Properties

Compound Name3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane
PubChem CID143359387
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane
SMILESC.C.C#CCCC(CC)C(=O)C(=O)NCC=C
InChIInChI=1S/C12H17NO2.2CH4/c1-4-7-8-10(6-3)11(14)12(15)13-9-5-2;;/h1,5,10H,2,6-9H2,3H3,(H,13,15);2*1H4
InChIKeyYESAUNDXYHDXAD-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]azanium;(E)-hept-5-en-1-yne;pent-4-yn-1-ol;2,2,2-trifluoroacetate
CID 159520869
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
3-(cyclopropylmethyl)-2-oxo-N-prop-2-enylpent-4-enamide
CID 70320992
(3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-2-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143315426
(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
3-[5-[[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-methylamino]pentanoylamino]-2-oxo-N-prop-2-enylhept-6-ynamide;ethane
CID 143362159
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143351905
2-pentyl-N-prop-2-enylundecanamide
CID 5180097
1-but-3-ynyl-3-prop-2-enylthiourea
CID 131208718

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane?
The IUPAC name of 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane (CID 143359387) is 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane.
What is the SMILES notation for 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane?
The canonical SMILES for 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane is C.C.C#CCCC(CC)C(=O)C(=O)NCC=C.
What is the InChIKey of 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane?
The InChIKey is YESAUNDXYHDXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.2CH4/c1-4-7-8-10(6-3)11(14)12(15)13-9-5-2;;/h1,5,10H,2,6-9H2,3H3,(H,13,15);2*1H4.
What are the key properties of 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane?
3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane has a molecular weight of 239.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-oxo-N-prop-2-enylhept-6-ynamide;methane is sourced from PubChem (CID 143359387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).