[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate

C12H19NO4 — CID 87558337

IUPAC[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate
SMILESC=CC(=O)NC(OC(C)=O)C(CC)C(=O)CC
InChIInChI=1S/C12H19NO4/c1-5-9(10(15)6-2)12(17-8(4)14)13-11(16)7-3/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,16)
InChIKeyRFNWTVSSQDOVKU-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.18
Rot. Bonds7

About [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate

[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate (PubChem CID 87558337) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate.

Molecular Properties

Compound Name[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate
PubChem CID87558337
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate
SMILESC=CC(=O)NC(OC(C)=O)C(CC)C(=O)CC
InChIInChI=1S/C12H19NO4/c1-5-9(10(15)6-2)12(17-8(4)14)13-11(16)7-3/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,16)
InChIKeyRFNWTVSSQDOVKU-UHFFFAOYSA-N
XLogP1.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87556945
N-(2,4-dioxohexan-3-yl)prop-2-enamide
CID 139752538
N-(1,2-dihydroxybutyl)prop-2-enamide
CID 174879831
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
N-[5-(prop-2-enoylamino)octan-3-yl]prop-2-enamide
CID 89197910
N-(4-hydroxyhexan-3-yl)prop-2-enamide
CID 176975317
N-[ethoxy(hydroxy)methyl]prop-2-enamide
CID 54426891
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
[(3S,4S,5R)-3,5-dimethyl-6-oxooct-1-en-4-yl] acetate
CID 11715459
N-[2-(dimethylamino)pentan-3-yl]prop-2-enamide
CID 87997510
triethyl-[3-(prop-2-enoylamino)pentyl]azanium
CID 87943670
4-methylhept-1-ene-3,5-dione
CID 12712038

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The IUPAC name of [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate (CID 87558337) is [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate.
What is the SMILES notation for [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The canonical SMILES for [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate is C=CC(=O)NC(OC(C)=O)C(CC)C(=O)CC.
What is the InChIKey of [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
The InChIKey is RFNWTVSSQDOVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-9(10(15)6-2)12(17-8(4)14)13-11(16)7-3/h7,9,12H,3,5-6H2,1-2,4H3,(H,13,16).
What are the key properties of [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate?
[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate has a molecular weight of 241.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate is sourced from PubChem (CID 87558337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).