[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate

C13H21NO4 — CID 118943913

IUPAC[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
SMILESCCCCC/C=C1/NC(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H21NO4/c1-3-4-5-6-7-11-12(18-10(2)15)8-9-17-13(16)14-11/h7,12H,3-6,8-9H2,1-2H3,(H,14,16)/b11-7+/t12-/m0/s1
InChIKeyYTMZAAGPOVVPCG-VNKGSWCUSA-N
MW255.31 g/mol
LogP2.51
Rot. Bonds5

About [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate

[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate (PubChem CID 118943913) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate.

Molecular Properties

Compound Name[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
PubChem CID118943913
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
SMILESCCCCC/C=C1/NC(=O)OCC[C@@H]1OC(C)=O
InChIInChI=1S/C13H21NO4/c1-3-4-5-6-7-11-12(18-10(2)15)8-9-17-13(16)14-11/h7,12H,3-6,8-9H2,1-2H3,(H,14,16)/b11-7+/t12-/m0/s1
InChIKeyYTMZAAGPOVVPCG-VNKGSWCUSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
CID 131991408
[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 118943912
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
CID 102448109
[(1S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 10670493
[4-(2-methylprop-1-enyl)-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 123660527
4-hexylidene-2,2-dioxooxathiazepan-5-ol
CID 123145858
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
(3R)-3-octoxyoxolan-2-one
CID 67237543
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
bromomethane;ethane;3-[(6Z,9Z,28Z,31Z)-19-hydroxyheptatriaconta-6,9,28,31-tetraen-19-yl]oxyoxolan-2-one
CID 143992098
(2Z,8Z)-N-[(3R)-2-oxooxolan-3-yl]tetradeca-2,8-dienamide
CID 162965156

Frequently Asked Questions

What is the IUPAC name of [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate?
The IUPAC name of [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate (CID 118943913) is [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate.
What is the SMILES notation for [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate?
The canonical SMILES for [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate is CCCCC/C=C1/NC(=O)OCC[C@@H]1OC(C)=O.
What is the InChIKey of [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate?
The InChIKey is YTMZAAGPOVVPCG-VNKGSWCUSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-5-6-7-11-12(18-10(2)15)8-9-17-13(16)14-11/h7,12H,3-6,8-9H2,1-2H3,(H,14,16)/b11-7+/t12-/m0/s1.
What are the key properties of [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate?
[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate has a molecular weight of 255.31 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate is sourced from PubChem (CID 118943913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).