8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine

C13H22ClN — CID 91064912

IUPAC8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine
SMILES[H]/N=C(/CC(CC)=C(C)C(C)=CCl)C(C)C
InChIInChI=1S/C13H22ClN/c1-6-12(7-13(15)9(2)3)11(5)10(4)8-14/h8-9,15H,6-7H2,1-5H3/b10-8?,12-11?,15-13-
InChIKeyRTJPOGFMSAODIS-AKMGKZMDSA-N
MW227.78 g/mol
LogP4.92
Rot. Bonds5

About 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine

8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine (PubChem CID 91064912) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine.

Molecular Properties

Compound Name8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine
PubChem CID91064912
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine
SMILES[H]/N=C(/CC(CC)=C(C)C(C)=CCl)C(C)C
InChIInChI=1S/C13H22ClN/c1-6-12(7-13(15)9(2)3)11(5)10(4)8-14/h8-9,15H,6-7H2,1-5H3/b10-8?,12-11?,15-13-
InChIKeyRTJPOGFMSAODIS-AKMGKZMDSA-N
XLogP4.92
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(1-Chloroethyl)-5,6-dimethylhept-2-en-4-imine
CID 123632512

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine?
The IUPAC name of 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine (CID 91064912) is 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine.
What is the SMILES notation for 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine?
The canonical SMILES for 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine is [H]/N=C(/CC(CC)=C(C)C(C)=CCl)C(C)C.
What is the InChIKey of 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine?
The InChIKey is RTJPOGFMSAODIS-AKMGKZMDSA-N. The full InChI is InChI=1S/C13H22ClN/c1-6-12(7-13(15)9(2)3)11(5)10(4)8-14/h8-9,15H,6-7H2,1-5H3/b10-8?,12-11?,15-13-.
What are the key properties of 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine?
8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine has a molecular weight of 227.78 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-ethyl-2,6,7-trimethylocta-5,7-dien-3-imine is sourced from PubChem (CID 91064912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).