[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate

C17H30Cl3NO3 — CID 56652897

IUPAC[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](CCCCCCCCC)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO3/c1-3-4-5-6-7-8-9-11-15(24-14-22-2)12-10-13-23-16(21)17(18,19)20/h10,12,15,21H,3-9,11,13-14H2,1-2H3/b12-10+,21-16-/t15-/m1/s1
InChIKeyLCLYEEUDLBSBGN-ZHKGCASVSA-N
MW402.79 g/mol
LogP6.04
Rot. Bonds14

About [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate

[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 56652897) has the molecular formula C17H30Cl3NO3 and a molecular weight of 402.79 g/mol. Its IUPAC name is [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID56652897
Molecular FormulaC17H30Cl3NO3
Molecular Weight402.79 g/mol
Exact Mass401.13
IUPAC Name[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/[C@@H](CCCCCCCCC)OCOC)C(Cl)(Cl)Cl
InChIInChI=1S/C17H30Cl3NO3/c1-3-4-5-6-7-8-9-11-15(24-14-22-2)12-10-13-23-16(21)17(18,19)20/h10,12,15,21H,3-9,11,13-14H2,1-2H3/b12-10+,21-16-/t15-/m1/s1
InChIKeyLCLYEEUDLBSBGN-ZHKGCASVSA-N
XLogP6.04
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.79
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(E,4R)-4-(methoxymethoxy)hex-2-enyl] 2,2,2-trichloroethanimidate
CID 16128126
[(E,4S)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate
CID 56650373
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538
[(Z,4R,5S)-4-(methoxymethoxymethyl)-2,9-dimethyldec-6-en-5-yl] 2,2,2-trichloroethanimidate
CID 15384821
[(Z)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]dec-2-enyl] 2,2,2-trichloroethanimidate
CID 45101034
[(Z)-1-(2,2,2-trichloroethanimidoyl)oxydec-2-en-4-yl] acetate
CID 45101035
[(E,4S)-4-(methoxymethoxy)non-2-enyl] 2,2,2-trichloroethanimidate
CID 49793303
[(E,4R)-4-(methoxymethoxy)nonadec-2-enyl] 2,2,2-trichloroethanimidate
CID 71814556
[(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 71814733
[(2E,4R)-4-(methoxymethoxy)octa-2,7-dienyl] 2,2,2-trichloroethanimidate
CID 102297139

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate (CID 56652897) is [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/[C@@H](CCCCCCCCC)OCOC)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is LCLYEEUDLBSBGN-ZHKGCASVSA-N. The full InChI is InChI=1S/C17H30Cl3NO3/c1-3-4-5-6-7-8-9-11-15(24-14-22-2)12-10-13-23-16(21)17(18,19)20/h10,12,15,21H,3-9,11,13-14H2,1-2H3/b12-10+,21-16-/t15-/m1/s1.
What are the key properties of [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate?
[(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 402.79 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4-(methoxymethoxy)tridec-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 56652897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).