[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate

C14H22Cl3NO3 — CID 45101035

IUPAC[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
SMILES[H]/N=C(\OC/C=C\C(CCCCCC)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-3-4-5-6-8-12(21-11(2)19)9-7-10-20-13(18)14(15,16)17/h7,9,12,18H,3-6,8,10H2,1-2H3/b9-7-,18-13-
InChIKeySCGLLQZSZCFTFV-OMIQRVFBSA-N
MW358.69 g/mol
LogP4.81
Rot. Bonds9

About [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate

[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate (PubChem CID 45101035) has the molecular formula C14H22Cl3NO3 and a molecular weight of 358.69 g/mol. Its IUPAC name is [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
PubChem CID45101035
Molecular FormulaC14H22Cl3NO3
Molecular Weight358.69 g/mol
Exact Mass357.07
IUPAC Name[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
SMILES[H]/N=C(\OC/C=C\C(CCCCCC)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-3-4-5-6-8-12(21-11(2)19)9-7-10-20-13(18)14(15,16)17/h7,9,12,18H,3-6,8,10H2,1-2H3/b9-7-,18-13-
InChIKeySCGLLQZSZCFTFV-OMIQRVFBSA-N
XLogP4.81
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
CID 25259234
[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
CID 45101034
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(E)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260346
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 53260516
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate?
The IUPAC name of [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate (CID 45101035) is [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate.
What is the SMILES notation for [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate?
The canonical SMILES for [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate is [H]/N=C(\OC/C=C\C(CCCCCC)OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate?
The InChIKey is SCGLLQZSZCFTFV-OMIQRVFBSA-N. The full InChI is InChI=1S/C14H22Cl3NO3/c1-3-4-5-6-8-12(21-11(2)19)9-7-10-20-13(18)14(15,16)17/h7,9,12,18H,3-6,8,10H2,1-2H3/b9-7-,18-13-.
What are the key properties of [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate?
[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate has a molecular weight of 358.69 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate is sourced from PubChem (CID 45101035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).