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

C9H14Cl3NO — CID 10491468

IUPAC4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C=C)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-5-6(8(2,3)4)14-7(13)9(10,11)12/h5-6,13H,1H2,2-4H3/b13-7+
InChIKeySGNGTXGCSHOOGT-NTUHNPAUSA-N
MW258.58 g/mol
LogP3.95
Rot. Bonds2

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

4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate (PubChem CID 10491468) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
PubChem CID10491468
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C=C)C(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-5-6(8(2,3)4)14-7(13)9(10,11)12/h5-6,13H,1H2,2-4H3/b13-7+
InChIKeySGNGTXGCSHOOGT-NTUHNPAUSA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.58
LogP ≤ 53.95
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'}

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Related Compounds

Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
But-3-en-2-yl 2,2,2-trichloroethanimidate
CID 11790622
6-Methylhepta-2,3-dienyl 2,2,2-trichloroethanimidate
CID 134977276
4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363377
[(2S)-but-3-en-2-yl] 2,2,2-trichloroethanimidate
CID 101363378
[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363379
5-Methylhex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102141505

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The IUPAC name of 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate (CID 10491468) is 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The canonical SMILES for 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C=C)C(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
The InChIKey is SGNGTXGCSHOOGT-NTUHNPAUSA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-5-6(8(2,3)4)14-7(13)9(10,11)12/h5-6,13H,1H2,2-4H3/b13-7+.
What are the key properties of 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate?
4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 10491468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).