[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate

C16H28Cl3NO3 — CID 134870602

About [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate

[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate (PubChem CID 134870602) has the molecular formula C16H28Cl3NO3 and a molecular weight of 388.76 g/mol. Its IUPAC name is [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

• Compound Name: [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
• PubChem CID: 134870602
• Molecular Formula: C16H28Cl3NO3
• Molecular Weight: 388.76 g/mol
• Exact Mass: 387.11
• IUPAC Name: [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate
• SMILES: [H]/N=C(/O[C@@H](/C=C(\C)CCCC)[C@@H](OCOC)C(C)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H28Cl3NO3/c1-6-7-8-12(4)9-13(23-15(20)16(17,18)19)14(11(2)3)22-10-21-5/h9,11,13-14,20H,6-8,10H2,1-5H3/b12-9+,20-15+/t13-,14-/m0/s1
• InChIKey: MJLQLZPGQXZNFI-RAGDMQNJSA-N
• XLogP: 5.50
• TPSA: 51.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate?

The IUPAC name of [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate (CID 134870602) is [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate.

What is the SMILES notation for [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate?

The canonical SMILES for [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@@H](/C=C(\C)CCCC)[C@@H](OCOC)C(C)C)C(Cl)(Cl)Cl.

What is the InChIKey of [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate?

The InChIKey is MJLQLZPGQXZNFI-RAGDMQNJSA-N. The full InChI is InChI=1S/C16H28Cl3NO3/c1-6-7-8-12(4)9-13(23-15(20)16(17,18)19)14(11(2)3)22-10-21-5/h9,11,13-14,20H,6-8,10H2,1-5H3/b12-9+,20-15+/t13-,14-/m0/s1.

What are the key properties of [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate?

[(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate has a molecular weight of 388.76 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 134870602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).