(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine

C20H33N — CID 121373982

IUPAC(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC1=C(/C=C/C(=C/C=C/CN)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C20H33N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h7-8,11-13H,9-10,14-15,21H2,1-6H3/b8-7+,13-12+,17-11-
InChIKeyCZBAJYZUMSJBDD-JLUVVWDZSA-N
MW287.49 g/mol
LogP5.56
Rot. Bonds4

About (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine

(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine (PubChem CID 121373982) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
PubChem CID121373982
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC1=C(/C=C/C(=C/C=C/CN)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C20H33N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h7-8,11-13H,9-10,14-15,21H2,1-6H3/b8-7+,13-12+,17-11-
InChIKeyCZBAJYZUMSJBDD-JLUVVWDZSA-N
XLogP5.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine (CID 121373982) is (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine is CC1=C(/C=C/C(=C/C=C/CN)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
The InChIKey is CZBAJYZUMSJBDD-JLUVVWDZSA-N. The full InChI is InChI=1S/C20H33N/c1-16-10-9-14-20(5,6)18(16)13-12-17(19(2,3)4)11-7-8-15-21/h7-8,11-13H,9-10,14-15,21H2,1-6H3/b8-7+,13-12+,17-11-.
What are the key properties of (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine?
(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine has a molecular weight of 287.49 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine is sourced from PubChem (CID 121373982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).