[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate

C17H28Cl3NO4 — CID 45101034

IUPAC[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C\C(CCCCCC)OC(=O)OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H28Cl3NO4/c1-5-6-7-8-10-13(24-15(22)25-16(2,3)4)11-9-12-23-14(21)17(18,19)20/h9,11,13,21H,5-8,10,12H2,1-4H3/b11-9-,21-14-
InChIKeyVIGCBIHNQPEZLD-VMMTYSIESA-N
MW416.77 g/mol
LogP6.20
Rot. Bonds9

About [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate

[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 45101034) has the molecular formula C17H28Cl3NO4 and a molecular weight of 416.77 g/mol. Its IUPAC name is [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID45101034
Molecular FormulaC17H28Cl3NO4
Molecular Weight416.77 g/mol
Exact Mass415.11
IUPAC Name[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C\C(CCCCCC)OC(=O)OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H28Cl3NO4/c1-5-6-7-8-10-13(24-15(22)25-16(2,3)4)11-9-12-23-14(21)17(18,19)20/h9,11,13,21H,5-8,10,12H2,1-4H3/b11-9-,21-14-
InChIKeyVIGCBIHNQPEZLD-VMMTYSIESA-N
XLogP6.20
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.77
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
CID 45101035
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56652897
[(E,4R)-4-(methoxymethoxy)nonadec-2-enyl] 2,2,2-trichloroethanimidate
CID 71814556
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 71814733

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate (CID 45101034) is [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C\C(CCCCCC)OC(=O)OC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is VIGCBIHNQPEZLD-VMMTYSIESA-N. The full InChI is InChI=1S/C17H28Cl3NO4/c1-5-6-7-8-10-13(24-15(22)25-16(2,3)4)11-9-12-23-14(21)17(18,19)20/h9,11,13,21H,5-8,10,12H2,1-4H3/b11-9-,21-14-.
What are the key properties of [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate?
[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 416.77 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 45101034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).