[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate

C11H16Cl3NO2 — CID 70676370

IUPAC[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C1(O)CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO2/c12-11(13,14)9(15)17-8-4-7-10(16)5-2-1-3-6-10/h4,7,15-16H,1-3,5-6,8H2/b7-4+,15-9+
InChIKeyJRQDSGPYZAKEPV-YKVSOSGNSA-N
MW300.61 g/mol
LogP3.60
Rot. Bonds3

About [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676370) has the molecular formula C11H16Cl3NO2 and a molecular weight of 300.61 g/mol. Its IUPAC name is [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676370
Molecular FormulaC11H16Cl3NO2
Molecular Weight300.61 g/mol
Exact Mass299.02
IUPAC Name[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C1(O)CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO2/c12-11(13,14)9(15)17-8-4-7-10(16)5-2-1-3-6-10/h4,7,15-16H,1-3,5-6,8H2/b7-4+,15-9+
InChIKeyJRQDSGPYZAKEPV-YKVSOSGNSA-N
XLogP3.60
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 53.60
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'}

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Related Compounds

[(E)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676204
[(E)-3-(4-hydroxyoxan-4-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 70676372
[(Z)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676516

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate (CID 70676370) is [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/C1(O)CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is JRQDSGPYZAKEPV-YKVSOSGNSA-N. The full InChI is InChI=1S/C11H16Cl3NO2/c12-11(13,14)9(15)17-8-4-7-10(16)5-2-1-3-6-10/h4,7,15-16H,1-3,5-6,8H2/b7-4+,15-9+.
What are the key properties of [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 300.61 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-hydroxycyclohexyl)prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).