octa-2,7-dienyl 2,2,2-trichloroethanimidate

C10H14Cl3NO — CID 71401833

IUPACocta-2,7-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCCCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2,6-7,14H,1,3-5,8H2/b7-6?,14-9-
InChIKeyLXQDAZIZBCPSFV-XBXCVOHHSA-N
MW270.59 g/mol
LogP4.26
Rot. Bonds6

About octa-2,7-dienyl 2,2,2-trichloroethanimidate

octa-2,7-dienyl 2,2,2-trichloroethanimidate (PubChem CID 71401833) has the molecular formula C10H14Cl3NO and a molecular weight of 270.59 g/mol. Its IUPAC name is octa-2,7-dienyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Nameocta-2,7-dienyl 2,2,2-trichloroethanimidate
PubChem CID71401833
Molecular FormulaC10H14Cl3NO
Molecular Weight270.59 g/mol
Exact Mass269.01
IUPAC Nameocta-2,7-dienyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OCC=CCCCC=C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H14Cl3NO/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2,6-7,14H,1,3-5,8H2/b7-6?,14-9-
InChIKeyLXQDAZIZBCPSFV-XBXCVOHHSA-N
XLogP4.26
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of octa-2,7-dienyl 2,2,2-trichloroethanimidate?
The IUPAC name of octa-2,7-dienyl 2,2,2-trichloroethanimidate (CID 71401833) is octa-2,7-dienyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for octa-2,7-dienyl 2,2,2-trichloroethanimidate?
The canonical SMILES for octa-2,7-dienyl 2,2,2-trichloroethanimidate is [H]/N=C(\OCC=CCCCC=C)C(Cl)(Cl)Cl.
What is the InChIKey of octa-2,7-dienyl 2,2,2-trichloroethanimidate?
The InChIKey is LXQDAZIZBCPSFV-XBXCVOHHSA-N. The full InChI is InChI=1S/C10H14Cl3NO/c1-2-3-4-5-6-7-8-15-9(14)10(11,12)13/h2,6-7,14H,1,3-5,8H2/b7-6?,14-9-.
What are the key properties of octa-2,7-dienyl 2,2,2-trichloroethanimidate?
octa-2,7-dienyl 2,2,2-trichloroethanimidate has a molecular weight of 270.59 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,7-dienyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 71401833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).