[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate

C16H26Cl3NO2 — CID 70676207

IUPAC[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)CCCCCCCCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C16H26Cl3NO2/c1-2-3-4-5-6-7-8-9-11-14(21)12-10-13-22-15(20)16(17,18)19/h2,10,12,14,20-21H,1,3-9,11,13H2/b12-10+,20-15-
InChIKeyUESAIRNFYDAUMJ-HKNOJCFBSA-N
MW370.75 g/mol
LogP5.57
Rot. Bonds12

About [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate

[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 70676207) has the molecular formula C16H26Cl3NO2 and a molecular weight of 370.75 g/mol. Its IUPAC name is [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate
PubChem CID70676207
Molecular FormulaC16H26Cl3NO2
Molecular Weight370.75 g/mol
Exact Mass369.10
IUPAC Name[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C(O)CCCCCCCCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C16H26Cl3NO2/c1-2-3-4-5-6-7-8-9-11-14(21)12-10-13-22-15(20)16(17,18)19/h2,10,12,14,20-21H,1,3-9,11,13H2/b12-10+,20-15-
InChIKeyUESAIRNFYDAUMJ-HKNOJCFBSA-N
XLogP5.57
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.75
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[(Z)-4-hydroxynon-2-enyl] 2,2,2-trichloroethanimidate
CID 70676516

Frequently Asked Questions

What is the IUPAC name of [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate (CID 70676207) is [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C(O)CCCCCCCCC=C)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is UESAIRNFYDAUMJ-HKNOJCFBSA-N. The full InChI is InChI=1S/C16H26Cl3NO2/c1-2-3-4-5-6-7-8-9-11-14(21)12-10-13-22-15(20)16(17,18)19/h2,10,12,14,20-21H,1,3-9,11,13H2/b12-10+,20-15-.
What are the key properties of [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate?
[(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 370.75 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-hydroxytetradeca-2,13-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).