(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine

C20H31N — CID 138507213

IUPAC(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine
SMILESC=c1ccc(C(C)(C)C)c/c1=C/C(=N/C)C(C)C(C)(C)C
InChIInChI=1S/C20H31N/c1-14-10-11-17(20(6,7)8)12-16(14)13-18(21-9)15(2)19(3,4)5/h10-13,15H,1H2,2-9H3/b16-13-,21-18-
InChIKeyVTBNULGRAMCMRI-JIZUXXPMSA-N
MW285.48 g/mol
LogP3.93
Rot. Bonds2

About (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine

(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine (PubChem CID 138507213) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine.

Molecular Properties

Compound Name(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine
PubChem CID138507213
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine
SMILESC=c1ccc(C(C)(C)C)c/c1=C/C(=N/C)C(C)C(C)(C)C
InChIInChI=1S/C20H31N/c1-14-10-11-17(20(6,7)8)12-16(14)13-18(21-9)15(2)19(3,4)5/h10-13,15H,1H2,2-9H3/b16-13-,21-18-
InChIKeyVTBNULGRAMCMRI-JIZUXXPMSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine?
The IUPAC name of (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine (CID 138507213) is (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine.
What is the SMILES notation for (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine?
The canonical SMILES for (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine is C=c1ccc(C(C)(C)C)c/c1=C/C(=N/C)C(C)C(C)(C)C.
What is the InChIKey of (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine?
The InChIKey is VTBNULGRAMCMRI-JIZUXXPMSA-N. The full InChI is InChI=1S/C20H31N/c1-14-10-11-17(20(6,7)8)12-16(14)13-18(21-9)15(2)19(3,4)5/h10-13,15H,1H2,2-9H3/b16-13-,21-18-.
What are the key properties of (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine?
(1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine has a molecular weight of 285.48 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-N,3,4,4-tetramethylpentan-2-imine is sourced from PubChem (CID 138507213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).