[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate

C10H16Cl3NO2 — CID 102157550

IUPAC[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@H](C=C)[C@H](C)CCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO2/c1-4-8(7(2)5-6-15-3)16-9(14)10(11,12)13/h4,7-8,14H,1,5-6H2,2-3H3/b14-9-/t7-,8+/m1/s1
InChIKeyNSTHHWBVKWQABQ-JGVIHWSLSA-N
MW288.60 g/mol
LogP3.58
Rot. Bonds6

About [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 102157550) has the molecular formula C10H16Cl3NO2 and a molecular weight of 288.60 g/mol. Its IUPAC name is [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID102157550
Molecular FormulaC10H16Cl3NO2
Molecular Weight288.60 g/mol
Exact Mass287.02
IUPAC Name[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@@H](C=C)[C@H](C)CCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3NO2/c1-4-8(7(2)5-6-15-3)16-9(14)10(11,12)13/h4,7-8,14H,1,5-6H2,2-3H3/b14-9-/t7-,8+/m1/s1
InChIKeyNSTHHWBVKWQABQ-JGVIHWSLSA-N
XLogP3.58
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
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'}

Analyze [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate with MolForge

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Launch Full Analysis

Related Compounds

4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363377
[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363379
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
[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157547
Hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 102157550) is [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@@H](C=C)[C@H](C)CCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is NSTHHWBVKWQABQ-JGVIHWSLSA-N. The full InChI is InChI=1S/C10H16Cl3NO2/c1-4-8(7(2)5-6-15-3)16-9(14)10(11,12)13/h4,7-8,14H,1,5-6H2,2-3H3/b14-9-/t7-,8+/m1/s1.
What are the key properties of [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 288.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102157550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).