[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate

C13H21NO5 — CID 10869395

IUPAC[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C\CC=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-10(16)18-11(7-5-6-8-15)9-14-12(17)19-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3,(H,14,17)/b7-5-
InChIKeyHKPVRRWLXUZQMD-ALCCZGGFSA-N
MW271.31 g/mol
LogP1.59
Rot. Bonds6

About [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate

[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate (PubChem CID 10869395) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate
PubChem CID10869395
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate
SMILESCC(=O)OC(/C=C\CC=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-10(16)18-11(7-5-6-8-15)9-14-12(17)19-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3,(H,14,17)/b7-5-
InChIKeyHKPVRRWLXUZQMD-ALCCZGGFSA-N
XLogP1.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate?
The IUPAC name of [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate (CID 10869395) is [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate is CC(=O)OC(/C=C\CC=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate?
The InChIKey is HKPVRRWLXUZQMD-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H21NO5/c1-10(16)18-11(7-5-6-8-15)9-14-12(17)19-13(2,3)4/h5,7-8,11H,6,9H2,1-4H3,(H,14,17)/b7-5-.
What are the key properties of [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate?
[(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate has a molecular weight of 271.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohex-3-en-2-yl] acetate is sourced from PubChem (CID 10869395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).