[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate

C14H22Cl3NO3 — CID 15738403

IUPAC[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H](/C=C/CCCC)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-4-5-6-7-8-10(20-12(18)14(15,16)17)11-9-19-13(2,3)21-11/h7-8,10-11,18H,4-6,9H2,1-3H3/b8-7+,18-12+/t10-,11-/m1/s1
InChIKeyLXKKRXGSVDLHCM-LEQKCWLSSA-N
MW358.69 g/mol
LogP4.62
Rot. Bonds6

About [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate

[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 15738403) has the molecular formula C14H22Cl3NO3 and a molecular weight of 358.69 g/mol. Its IUPAC name is [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID15738403
Molecular FormulaC14H22Cl3NO3
Molecular Weight358.69 g/mol
Exact Mass357.07
IUPAC Name[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H](/C=C/CCCC)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H22Cl3NO3/c1-4-5-6-7-8-10(20-12(18)14(15,16)17)11-9-19-13(2,3)21-11/h7-8,10-11,18H,4-6,9H2,1-3H3/b8-7+,18-12+/t10-,11-/m1/s1
InChIKeyLXKKRXGSVDLHCM-LEQKCWLSSA-N
XLogP4.62
TPSA51.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.69
LogP ≤ 54.62
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': '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

[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 11012047
[(E)-5-(1,3-dioxolan-2-yl)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11301119
[(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,1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate
CID 135048094
[(1R,4S)-4-butoxycyclopent-2-en-1-yl] 2,2,2-trichloroethanimidate
CID 176784720
[(3aR,4R,6aS)-2,2-dipentyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] 2,2,2-trichloroethanimidate
CID 10982538
[(2S,3S,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11011679
[(Z,3S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] 2,2,2-trichloroethanimidate
CID 11145581
[(E,4S)-4-(2-methoxyethoxymethoxy)pent-2-enyl] 2,2,2-trichloroethanimidate
CID 11186688
[(2S,3R,6R)-6-methoxy-2-methyl-3,6-dihydro-2H-pyran-3-yl] 2,2,2-trichloroethanimidate
CID 11833084
[(Z,2R,3S)-1-(methoxymethoxy)-2-methylnon-4-en-3-yl] 2,2,2-trichloroethanimidate
CID 15384815

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate (CID 15738403) is [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H](/C=C/CCCC)[C@H]1COC(C)(C)O1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is LXKKRXGSVDLHCM-LEQKCWLSSA-N. The full InChI is InChI=1S/C14H22Cl3NO3/c1-4-5-6-7-8-10(20-12(18)14(15,16)17)11-9-19-13(2,3)21-11/h7-8,10-11,18H,4-6,9H2,1-3H3/b8-7+,18-12+/t10-,11-/m1/s1.
What are the key properties of [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate?
[(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 358.69 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 15738403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).