[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate

C13H18Cl3NO — CID 135037993

IUPAC[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C(\C)[C@H]1CC=C(C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO/c1-9-3-5-11(6-4-9)10(2)7-8-18-12(17)13(14,15)16/h3,7,11,17H,4-6,8H2,1-2H3/b10-7+,17-12+/t11-/m0/s1
InChIKeyRBGABRKHKVLMFE-XUGAAFMGSA-N
MW310.65 g/mol
LogP5.04
Rot. Bonds3

About [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 135037993) has the molecular formula C13H18Cl3NO and a molecular weight of 310.65 g/mol. Its IUPAC name is [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID135037993
Molecular FormulaC13H18Cl3NO
Molecular Weight310.65 g/mol
Exact Mass309.05
IUPAC Name[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C(\C)[C@H]1CC=C(C)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H18Cl3NO/c1-9-3-5-11(6-4-9)10(2)7-8-18-12(17)13(14,15)16/h3,7,11,17H,4-6,8H2,1-2H3/b10-7+,17-12+/t11-/m0/s1
InChIKeyRBGABRKHKVLMFE-XUGAAFMGSA-N
XLogP5.04
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-3-cyclohexylprop-2-enyl] 2,2,2-trichloroethanimidate
CID 11358086
[2,2,2-trichloro-1-[(2E)-3,7-dimethyl-octa-2,6-dienoxy]-ethylidene]-amine
CID 5781583
(3,5,5-Trimethylcyclohex-2-en-1-yl) 2,2,2-trichloroethanimidate
CID 134892606
4-Cyclohexylbuta-2,3-dienyl 2,2,2-trichloroethanimidate
CID 134993414
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trichloroethanimidate
CID 54603178
3-Cyclohexylprop-2-enyl 2,2,2-trichloroethanimidate
CID 54351412
Ethanimidic acid, 2,2,2-trichloro-, 3,7-dimethyl-2,6-octadienyl ester
CID 316897
[(E,4R)-4-methyloct-2-enyl] 2,2,2-trichloroethanimidate
CID 11346712
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 2,2,2-trichloroethanimidate
CID 71657916
[(2E)-2-(3,3,5-trimethylcyclohexylidene)ethyl] 2,2,2-trichloroethanimidate
CID 102183843
2-(4-Tert-butylcyclohexylidene)ethyl 2,2,2-trichloroethanimidate
CID 102183844
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2,2,2-trichloroethanimidate
CID 102210011

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate (CID 135037993) is [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C(\C)[C@H]1CC=C(C)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is RBGABRKHKVLMFE-XUGAAFMGSA-N. The full InChI is InChI=1S/C13H18Cl3NO/c1-9-3-5-11(6-4-9)10(2)7-8-18-12(17)13(14,15)16/h3,7,11,17H,4-6,8H2,1-2H3/b10-7+,17-12+/t11-/m0/s1.
What are the key properties of [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 310.65 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(1R)-4-methylcyclohex-3-en-1-yl]but-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 135037993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).