[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate

C9H14Cl3NO — CID 101363377

IUPAC[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-4-7(5-6(2)3)14-8(13)9(10,11)12/h4,6-7,13H,1,5H2,2-3H3/b13-8-/t7-/m1/s1
InChIKeyNAKPVJPFBKDQNY-BMLANZLASA-N
MW258.58 g/mol
LogP3.95
Rot. Bonds4

About [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate

[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate (PubChem CID 101363377) has the molecular formula C9H14Cl3NO and a molecular weight of 258.58 g/mol. Its IUPAC name is [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
PubChem CID101363377
Molecular FormulaC9H14Cl3NO
Molecular Weight258.58 g/mol
Exact Mass257.01
IUPAC Name[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\O[C@H](C=C)CC(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl3NO/c1-4-7(5-6(2)3)14-8(13)9(10,11)12/h4,6-7,13H,1,5H2,2-3H3/b13-8-/t7-/m1/s1
InChIKeyNAKPVJPFBKDQNY-BMLANZLASA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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'}

Analyze [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

Pent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10513670
6-Methylhepta-2,3-dienyl 2,2,2-trichloroethanimidate
CID 134977276
4,4-Dimethylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10491468
4-Methylpent-1-en-3-yl 2,2,2-trichloroethanimidate
CID 10681771
Hex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 15308862
[(3S)-hex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 101363379
5-Methylhex-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102141505
[(3R,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157544
[(3S,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157546
[(3R,4R)-4-methyloct-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157547
[(3S,4R)-6-methoxy-4-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate
CID 102157550
Hept-1-en-3-yl 2,2,2-trichloroethanimidate
CID 102380856

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate (CID 101363377) is [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate is [H]/N=C(\O[C@H](C=C)CC(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
The InChIKey is NAKPVJPFBKDQNY-BMLANZLASA-N. The full InChI is InChI=1S/C9H14Cl3NO/c1-4-7(5-6(2)3)14-8(13)9(10,11)12/h4,6-7,13H,1,5H2,2-3H3/b13-8-/t7-/m1/s1.
What are the key properties of [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate?
[(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate has a molecular weight of 258.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methylhex-1-en-3-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 101363377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).