[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate

C11H16Cl3NO3 — CID 45100941

IUPAC[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
SMILES[H]/N=C(\OC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO3/c1-7(2)9(18-8(3)16)5-4-6-17-10(15)11(12,13)14/h4-5,7,9,15H,6H2,1-3H3/b5-4-,15-10-
InChIKeyDPYYWJZFWIHCBX-VQGAHBSESA-N
MW316.61 g/mol
LogP3.49
Rot. Bonds5

About [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate

[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate (PubChem CID 45100941) has the molecular formula C11H16Cl3NO3 and a molecular weight of 316.61 g/mol. Its IUPAC name is [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
PubChem CID45100941
Molecular FormulaC11H16Cl3NO3
Molecular Weight316.61 g/mol
Exact Mass315.02
IUPAC Name[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
SMILES[H]/N=C(\OC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3NO3/c1-7(2)9(18-8(3)16)5-4-6-17-10(15)11(12,13)14/h4-5,7,9,15H,6H2,1-3H3/b5-4-,15-10-
InChIKeyDPYYWJZFWIHCBX-VQGAHBSESA-N
XLogP3.49
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
Ethyl 6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 85386423
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11066620
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11254756
[(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)-4-methoxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 45100942
[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101124

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate?
The IUPAC name of [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate (CID 45100941) is [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate.
What is the SMILES notation for [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate?
The canonical SMILES for [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate is [H]/N=C(\OC/C=C\C(OC(C)=O)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate?
The InChIKey is DPYYWJZFWIHCBX-VQGAHBSESA-N. The full InChI is InChI=1S/C11H16Cl3NO3/c1-7(2)9(18-8(3)16)5-4-6-17-10(15)11(12,13)14/h4-5,7,9,15H,6H2,1-3H3/b5-4-,15-10-.
What are the key properties of [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate?
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate has a molecular weight of 316.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate is sourced from PubChem (CID 45100941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).