methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate

C9H12Cl3NO3 — CID 11254756

IUPACmethyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
SMILES[H]/N=C(\OC/C=C/CCC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-15-7(14)5-3-2-4-6-16-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-
InChIKeyCJRMFQRWMIHVKF-DYYSONJXSA-N
MW288.56 g/mol
LogP2.86
Rot. Bonds5

About methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate

methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate (PubChem CID 11254756) has the molecular formula C9H12Cl3NO3 and a molecular weight of 288.56 g/mol. Its IUPAC name is methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
PubChem CID11254756
Molecular FormulaC9H12Cl3NO3
Molecular Weight288.56 g/mol
Exact Mass286.99
IUPAC Namemethyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
SMILES[H]/N=C(\OC/C=C/CCC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3NO3/c1-15-7(14)5-3-2-4-6-16-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-
InChIKeyCJRMFQRWMIHVKF-DYYSONJXSA-N
XLogP2.86
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.56
LogP ≤ 52.86
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
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11066620
[(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 methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The IUPAC name of methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate (CID 11254756) is methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate.
What is the SMILES notation for methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The canonical SMILES for methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate is [H]/N=C(\OC/C=C/CCC(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
The InChIKey is CJRMFQRWMIHVKF-DYYSONJXSA-N. The full InChI is InChI=1S/C9H12Cl3NO3/c1-15-7(14)5-3-2-4-6-16-8(13)9(10,11)12/h2,4,13H,3,5-6H2,1H3/b4-2+,13-8-.
What are the key properties of methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate?
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate has a molecular weight of 288.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate is sourced from PubChem (CID 11254756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).