[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate

C12H18Cl3NO3 — CID 45101124

IUPAC[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
SMILES[H]/N=C(\OCC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-8(2)10(19-9(3)17)6-4-5-7-18-11(16)12(13,14)15/h4,6,8,10,16H,5,7H2,1-3H3/b6-4-,16-11-
InChIKeyQJSSSMNOHUKNOH-PBIQDQAGSA-N
MW330.64 g/mol
LogP3.88
Rot. Bonds6

About [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate

[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate (PubChem CID 45101124) has the molecular formula C12H18Cl3NO3 and a molecular weight of 330.64 g/mol. Its IUPAC name is [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
PubChem CID45101124
Molecular FormulaC12H18Cl3NO3
Molecular Weight330.64 g/mol
Exact Mass329.04
IUPAC Name[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
SMILES[H]/N=C(\OCC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-8(2)10(19-9(3)17)6-4-5-7-18-11(16)12(13,14)15/h4,6,8,10,16H,5,7H2,1-3H3/b6-4-,16-11-
InChIKeyQJSSSMNOHUKNOH-PBIQDQAGSA-N
XLogP3.88
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 53.88
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

[(E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enyl] acetate
CID 11392491
[(1R,4S)-4-(2,2,2-trichloroethanimidoyl)oxycyclopent-2-en-1-yl] acetate
CID 25259234
[(Z)-5-(2,2,2-trichloroethanimidoyl)oxypent-3-enyl] acetate
CID 134963366
[(1R,2R)-2-(2,2,2-trichloroethanimidoyl)oxycyclopent-3-en-1-yl]methyl acetate
CID 11472126
[(E,4S,5R)-5-(methoxymethoxy)-4-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 16091128
[(E)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623018
[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623725
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45100941
[(Z)-4-methoxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 45100942
[(E)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101125
[(E)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101126
[(Z,3S)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45101823

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate?
The IUPAC name of [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate (CID 45101124) is [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate.
What is the SMILES notation for [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate?
The canonical SMILES for [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate is [H]/N=C(\OCC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate?
The InChIKey is QJSSSMNOHUKNOH-PBIQDQAGSA-N. The full InChI is InChI=1S/C12H18Cl3NO3/c1-8(2)10(19-9(3)17)6-4-5-7-18-11(16)12(13,14)15/h4,6,8,10,16H,5,7H2,1-3H3/b6-4-,16-11-.
What are the key properties of [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate?
[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate has a molecular weight of 330.64 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate is sourced from PubChem (CID 45101124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).