[(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'}

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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).