4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate

C8H12Cl3NO — CID 10681771

IUPAC4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-4-6(5(2)3)13-7(12)8(9,10)11/h4-6,12H,1H2,2-3H3/b12-7-
InChIKeyNJECMESQEDNPGD-GHXNOFRVSA-N
MW244.55 g/mol
LogP3.56
Rot. Bonds3

About 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate

4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate (PubChem CID 10681771) has the molecular formula C8H12Cl3NO and a molecular weight of 244.55 g/mol. Its IUPAC name is 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
PubChem CID10681771
Molecular FormulaC8H12Cl3NO
Molecular Weight244.55 g/mol
Exact Mass243.00
IUPAC Name4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC(C=C)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO/c1-4-6(5(2)3)13-7(12)8(9,10)11/h4-6,12H,1H2,2-3H3/b12-7-
InChIKeyNJECMESQEDNPGD-GHXNOFRVSA-N
XLogP3.56
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
[(E)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 11448297
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
[(Z)-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 101759823
6-Methylhepta-2,3-dienyl 2,2,2-trichloroethanimidate
CID 134977276
4,4-Dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10491468
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
[(Z)-4-methoxy-5-methylhex-2-enyl] 2,2,2-trichloroethanimidate
CID 45100942
[(E)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
CID 53260509
[(Z)-5-methyl-4-(2,2,2-trichloroethanimidoyl)oxyhex-2-enyl] 2,2,2-trichloroethanimidate
CID 53260517
5-Methylhex-2-en-1-yl 2,2,2-trichloroethanimidate
CID 71399246
[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363377

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate (CID 10681771) is 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate is [H]/N=C(\OC(C=C)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The InChIKey is NJECMESQEDNPGD-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H12Cl3NO/c1-4-6(5(2)3)13-7(12)8(9,10)11/h4-6,12H,1H2,2-3H3/b12-7-.
What are the key properties of 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate has a molecular weight of 244.55 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-en-3-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10681771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).