(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine

C21H35N — CID 146492399

IUPAC(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine
SMILESC=C(/C=N/C1(CC)C=CC1(C)CC)C(C)(C)C(C)/C=C\CC
InChIInChI=1S/C21H35N/c1-9-12-13-17(4)19(6,7)18(5)16-22-21(11-3)15-14-20(21,8)10-2/h12-17H,5,9-11H2,1-4,6-8H3/b13-12-,22-16+
InChIKeyGBVPUGWIXUKWHK-LZBRKGMLSA-N
MW301.52 g/mol
LogP6.38
Rot. Bonds8

About (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine

(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine (PubChem CID 146492399) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine.

Molecular Properties

Compound Name(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine
PubChem CID146492399
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine
SMILESC=C(/C=N/C1(CC)C=CC1(C)CC)C(C)(C)C(C)/C=C\CC
InChIInChI=1S/C21H35N/c1-9-12-13-17(4)19(6,7)18(5)16-22-21(11-3)15-14-20(21,8)10-2/h12-17H,5,9-11H2,1-4,6-8H3/b13-12-,22-16+
InChIKeyGBVPUGWIXUKWHK-LZBRKGMLSA-N
XLogP6.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine?
The IUPAC name of (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine (CID 146492399) is (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine.
What is the SMILES notation for (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine?
The canonical SMILES for (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine is C=C(/C=N/C1(CC)C=CC1(C)CC)C(C)(C)C(C)/C=C\CC.
What is the InChIKey of (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine?
The InChIKey is GBVPUGWIXUKWHK-LZBRKGMLSA-N. The full InChI is InChI=1S/C21H35N/c1-9-12-13-17(4)19(6,7)18(5)16-22-21(11-3)15-14-20(21,8)10-2/h12-17H,5,9-11H2,1-4,6-8H3/b13-12-,22-16+.
What are the key properties of (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine?
(Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine has a molecular weight of 301.52 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,4-diethyl-4-methylcyclobut-2-en-1-yl)-3,3,4-trimethyl-2-methylideneoct-5-en-1-imine is sourced from PubChem (CID 146492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).