ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate

C10H14Cl3NO3 — CID 11066620

IUPACethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
SMILES[H]/N=C(\OC/C=C\CCC(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-2-16-8(15)6-4-3-5-7-17-9(14)10(11,12)13/h3,5,14H,2,4,6-7H2,1H3/b5-3-,14-9-
InChIKeyISYPOFVXIZTQMA-RDCALDECSA-N
MW302.59 g/mol
LogP3.25
Rot. Bonds6

About ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate

ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate (PubChem CID 11066620) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
PubChem CID11066620
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Nameethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
SMILES[H]/N=C(\OC/C=C\CCC(=O)OCC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-2-16-8(15)6-4-3-5-7-17-9(14)10(11,12)13/h3,5,14H,2,4,6-7H2,1H3/b5-3-,14-9-
InChIKeyISYPOFVXIZTQMA-RDCALDECSA-N
XLogP3.25
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] acetate
CID 11392491
[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
CID 25259234
[(Z)-5-(2,2,2-trichloroethanimidoyl)oxypent-3-enyl] acetate
CID 134963366
Ethyl 6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 85386423
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] acetate
CID 10540315
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11254756
[(E)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623018
[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623725
[(E)-6-oxohept-2-enyl] 2,2,2-trichloroethanimidate
CID 44632222
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45100941
[(E)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101126
[(Z,3S)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101823

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The IUPAC name of ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate (CID 11066620) is ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate.
What is the SMILES notation for ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The canonical SMILES for ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate is [H]/N=C(\OC/C=C\CCC(=O)OCC)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The InChIKey is ISYPOFVXIZTQMA-RDCALDECSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-2-16-8(15)6-4-3-5-7-17-9(14)10(11,12)13/h3,5,14H,2,4,6-7H2,1H3/b5-3-,14-9-.
What are the key properties of ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate has a molecular weight of 302.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate is sourced from PubChem (CID 11066620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).