[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate

C11H18Cl3NO — CID 102157547

IUPAC[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)[C@H](C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO/c1-4-6-7-8(3)9(5-2)16-10(15)11(12,13)14/h5,8-9,15H,2,4,6-7H2,1,3H3/b15-10-/t8-,9-/m1/s1
InChIKeyYRZJAHUUHTXPJE-WWRJAXQESA-N
MW286.63 g/mol
LogP4.73
Rot. Bonds6

About [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 102157547) has the molecular formula C11H18Cl3NO and a molecular weight of 286.63 g/mol. Its IUPAC name is [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID102157547
Molecular FormulaC11H18Cl3NO
Molecular Weight286.63 g/mol
Exact Mass285.05
IUPAC Name[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)[C@H](C)CCCC)C(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl3NO/c1-4-6-7-8(3)9(5-2)16-10(15)11(12,13)14/h5,8-9,15H,2,4,6-7H2,1,3H3/b15-10-/t8-,9-/m1/s1
InChIKeyYRZJAHUUHTXPJE-WWRJAXQESA-N
XLogP4.73
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 54.73
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'}

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Related Compounds

[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363377
5-Methylhex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102141505
[(3R,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157544
[(3S,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157546
[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157550
Hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 102157547) is [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@H](C=C)[C@H](C)CCCC)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is YRZJAHUUHTXPJE-WWRJAXQESA-N. The full InChI is InChI=1S/C11H18Cl3NO/c1-4-6-7-8(3)9(5-2)16-10(15)11(12,13)14/h5,8-9,15H,2,4,6-7H2,1,3H3/b15-10-/t8-,9-/m1/s1.
What are the key properties of [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 286.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102157547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).