[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate

C10H14Cl3NO3 — CID 44623725

IUPAC[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
SMILES[H]/N=C(/OC/C=C\C(C)(C)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-7(15)17-9(2,3)5-4-6-16-8(14)10(11,12)13/h4-5,14H,6H2,1-3H3/b5-4-,14-8+
InChIKeyOYRDJOHEQSNMOE-HNQGTOQISA-N
MW302.59 g/mol
LogP3.25
Rot. Bonds4

About [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate

[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate (PubChem CID 44623725) has the molecular formula C10H14Cl3NO3 and a molecular weight of 302.59 g/mol. Its IUPAC name is [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
PubChem CID44623725
Molecular FormulaC10H14Cl3NO3
Molecular Weight302.59 g/mol
Exact Mass301.00
IUPAC Name[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
SMILES[H]/N=C(/OC/C=C\C(C)(C)OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO3/c1-7(15)17-9(2,3)5-4-6-16-8(14)10(11,12)13/h4-5,14H,6H2,1-3H3/b5-4-,14-8+
InChIKeyOYRDJOHEQSNMOE-HNQGTOQISA-N
XLogP3.25
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 53.25
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
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] acetate
CID 10540315
ethyl (Z)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11066620
methyl (E)-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-enoate
CID 11254756
[(E,4S)-4-methoxypent-2-enyl] 2,2,2-trichloroethanimidate
CID 11459645
[(E)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate
CID 44623018
[(Z)-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyhex-4-en-3-yl] acetate
CID 45100941
[(Z)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101124
[(E)-2-methyl-7-(2,2,2-trichloroethanimidoyl)oxyhept-4-en-3-yl] acetate
CID 45101125

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate?
The IUPAC name of [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate (CID 44623725) is [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate is [H]/N=C(/OC/C=C\C(C)(C)OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate?
The InChIKey is OYRDJOHEQSNMOE-HNQGTOQISA-N. The full InChI is InChI=1S/C10H14Cl3NO3/c1-7(15)17-9(2,3)5-4-6-16-8(14)10(11,12)13/h4-5,14H,6H2,1-3H3/b5-4-,14-8+.
What are the key properties of [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate?
[(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate has a molecular weight of 302.59 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-5-(2,2,2-trichloroethanimidoyl)oxypent-3-en-2-yl] acetate is sourced from PubChem (CID 44623725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).