[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate

C12H20Cl3NO3 — CID 11695668

IUPAC[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](CC(C)C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO3/c1-9(2)7-10(19-8-17-3)5-4-6-18-11(16)12(13,14)15/h4-5,9-10,16H,6-8H2,1-3H3/b5-4+,16-11-/t10-/m1/s1
InChIKeyRKMSRMRCRIHTSM-MGTHTFOPSA-N
MW332.66 g/mol
LogP3.94
Rot. Bonds8

About [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate

[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 11695668) has the molecular formula C12H20Cl3NO3 and a molecular weight of 332.66 g/mol. Its IUPAC name is [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID11695668
Molecular FormulaC12H20Cl3NO3
Molecular Weight332.66 g/mol
Exact Mass331.05
IUPAC Name[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@H](CC(C)C)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C12H20Cl3NO3/c1-9(2)7-10(19-8-17-3)5-4-6-18-11(16)12(13,14)15/h4-5,9-10,16H,6-8H2,1-3H3/b5-4+,16-11-/t10-/m1/s1
InChIKeyRKMSRMRCRIHTSM-MGTHTFOPSA-N
XLogP3.94
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,4S)-4-(methoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11346828
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11784067
[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870589
[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 134870602
[(Z,3R,4S)-3-(methoxymethoxymethyl)-2-methyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
CID 11090391
[(Z,2R,3S)-1-(methoxymethoxy)-2-methylnon-4-en-3-yl] 2,2,2-trichloroethanimidate
CID 15384815
[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate
CID 15384821
[(E,4S,5R)-5-(methoxymethoxy)-4-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091128
[(E,5R)-5-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091706
[(Z)-4-methoxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 45100942
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate (CID 11695668) is [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@H](CC(C)C)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is RKMSRMRCRIHTSM-MGTHTFOPSA-N. The full InChI is InChI=1S/C12H20Cl3NO3/c1-9(2)7-10(19-8-17-3)5-4-6-18-11(16)12(13,14)15/h4-5,9-10,16H,6-8H2,1-3H3/b5-4+,16-11-/t10-/m1/s1.
What are the key properties of [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 332.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-(methoxymethoxy)-6-methylhept-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11695668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).