methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate

C8H10Cl3NO3 — CID 177432160

IUPACmethyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
SMILES[H]/N=C(\O[C@@H](C)/C=C/C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO3/c1-5(3-4-6(13)14-2)15-7(12)8(9,10)11/h3-5,12H,1-2H3/b4-3+,12-7-/t5-/m0/s1
InChIKeyQBLHNRPAJHDWAZ-XJPMOAIHSA-N
MW274.53 g/mol
LogP2.47
Rot. Bonds3

About methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate

methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate (PubChem CID 177432160) has the molecular formula C8H10Cl3NO3 and a molecular weight of 274.53 g/mol. Its IUPAC name is methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
PubChem CID177432160
Molecular FormulaC8H10Cl3NO3
Molecular Weight274.53 g/mol
Exact Mass272.97
IUPAC Namemethyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate
SMILES[H]/N=C(\O[C@@H](C)/C=C/C(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO3/c1-5(3-4-6(13)14-2)15-7(12)8(9,10)11/h3-5,12H,1-2H3/b4-3+,12-7-/t5-/m0/s1
InChIKeyQBLHNRPAJHDWAZ-XJPMOAIHSA-N
XLogP2.47
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.53
LogP ≤ 52.47
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate?
The IUPAC name of methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate (CID 177432160) is methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate is [H]/N=C(\O[C@@H](C)/C=C/C(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate?
The InChIKey is QBLHNRPAJHDWAZ-XJPMOAIHSA-N. The full InChI is InChI=1S/C8H10Cl3NO3/c1-5(3-4-6(13)14-2)15-7(12)8(9,10)11/h3-5,12H,1-2H3/b4-3+,12-7-/t5-/m0/s1.
What are the key properties of methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate?
methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate has a molecular weight of 274.53 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-(2,2,2-trichloroethanimidoyl)oxypent-2-enoate is sourced from PubChem (CID 177432160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).