[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate

C10H14Cl3NO3 — CID 70676372

IUPAC[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C1(O)CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c11-10(12,13)8(14)17-5-1-2-9(15)3-6-16-7-4-9/h1-2,14-15H,3-7H2/b2-1+,14-8+
InChIKeyAXIHWUBCTVVBSF-SSNUUJFHSA-N
MW302.59 g/mol
LogP2.45
Rot. Bonds3

About [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676372) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676372
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Name[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C1(O)CCOCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c11-10(12,13)8(14)17-5-1-2-9(15)3-6-16-7-4-9/h1-2,14-15H,3-7H2/b2-1+,14-8+
InChIKeyAXIHWUBCTVVBSF-SSNUUJFHSA-N
XLogP2.45
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 52.45
H-Bond Donors ≤ 52
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)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 70676370

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate (CID 70676372) is [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/C1(O)CCOCC1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is AXIHWUBCTVVBSF-SSNUUJFHSA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c11-10(12,13)8(14)17-5-1-2-9(15)3-6-16-7-4-9/h1-2,14-15H,3-7H2/b2-1+,14-8+.
What are the key properties of [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 302.59 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).