(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine

C16H25N — CID 123287385

IUPAC(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine
SMILES[H]/N=C1C=C(C(C)(C)C)C/C=C/C(C(C)(C)C)=C\1
InChIInChI=1S/C16H25N/c1-15(2,3)12-8-7-9-13(16(4,5)6)11-14(17)10-12/h7-8,10-11,17H,9H2,1-6H3/b8-7-,12-10+,13-11?,17-14-
InChIKeyBDFSVHFHGNGMBK-CPYHGKPFSA-N
MW231.38 g/mol
LogP4.91
Rot. Bonds

About (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine

(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine (PubChem CID 123287385) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine.

Molecular Properties

Compound Name(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine
PubChem CID123287385
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine
SMILES[H]/N=C1C=C(C(C)(C)C)C/C=C/C(C(C)(C)C)=C\1
InChIInChI=1S/C16H25N/c1-15(2,3)12-8-7-9-13(16(4,5)6)11-14(17)10-12/h7-8,10-11,17H,9H2,1-6H3/b8-7-,12-10+,13-11?,17-14-
InChIKeyBDFSVHFHGNGMBK-CPYHGKPFSA-N
XLogP4.91
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine?
The IUPAC name of (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine (CID 123287385) is (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine.
What is the SMILES notation for (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine?
The canonical SMILES for (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine is [H]/N=C1C=C(C(C)(C)C)C/C=C/C(C(C)(C)C)=C\1.
What is the InChIKey of (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine?
The InChIKey is BDFSVHFHGNGMBK-CPYHGKPFSA-N. The full InChI is InChI=1S/C16H25N/c1-15(2,3)12-8-7-9-13(16(4,5)6)11-14(17)10-12/h7-8,10-11,17H,9H2,1-6H3/b8-7-,12-10+,13-11?,17-14-.
What are the key properties of (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine?
(2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine has a molecular weight of 231.38 g/mol, XLogP of 4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3,7-ditert-butylcycloocta-2,4,7-trien-1-imine is sourced from PubChem (CID 123287385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).