[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate

C7H10Cl3NO2 — CID 102157538

IUPAC[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO2/c1-5(12)3-2-4-13-6(11)7(8,9)10/h2-3,5,11-12H,4H2,1H3/b3-2+,11-6-/t5-/m0/s1
InChIKeyAVTQDWAUOUOHCM-PPZMCQSPSA-N
MW246.52 g/mol
LogP2.29
Rot. Bonds3

About [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate

[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 102157538) has the molecular formula C7H10Cl3NO2 and a molecular weight of 246.52 g/mol. Its IUPAC name is [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID102157538
Molecular FormulaC7H10Cl3NO2
Molecular Weight246.52 g/mol
Exact Mass244.98
IUPAC Name[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](C)O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO2/c1-5(12)3-2-4-13-6(11)7(8,9)10/h2-3,5,11-12H,4H2,1H3/b3-2+,11-6-/t5-/m0/s1
InChIKeyAVTQDWAUOUOHCM-PPZMCQSPSA-N
XLogP2.29
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-en-1-ol
CID 13416080
[(E)-hex-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 5841784
Hex-3-en-2-yl 2,2,2-trichloroethanimidate
CID 316901
[(Z)-4-hydroxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11368276
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
[(3E)-hepta-3,6-dien-2-yl] 2,2,2-trichloroethanimidate
CID 13915816
[(E)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 70676205
[(E)-4-hydroxy-4-methylpent-2-enyl] 2,2,2-trichloroethanimidate
CID 70676369
[(Z)-4-hydroxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 70676518
4-Hydroxybut-2-en-1-yl 2,2,2-trichloroethanimidate
CID 71325234
[(E)-pent-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 91620344
[(E,4R)-4-propoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 102157542

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate (CID 102157538) is [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](C)O)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is AVTQDWAUOUOHCM-PPZMCQSPSA-N. The full InChI is InChI=1S/C7H10Cl3NO2/c1-5(12)3-2-4-13-6(11)7(8,9)10/h2-3,5,11-12H,4H2,1H3/b3-2+,11-6-/t5-/m0/s1.
What are the key properties of [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 246.52 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-hydroxypent-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102157538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).