(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

C21H33N — CID 121373973

IUPAC(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC1=C(/C=C/C(=C/C=C/C(C)=C/CN)C(C)(C)C)CCCC1
InChIInChI=1S/C21H33N/c1-17(15-16-22)9-8-12-20(21(3,4)5)14-13-19-11-7-6-10-18(19)2/h8-9,12-15H,6-7,10-11,16,22H2,1-5H3/b9-8+,14-13+,17-15+,20-12-
InChIKeyZMPWBAAIKGRDMR-SSIZDBQQSA-N
MW299.50 g/mol
LogP5.87
Rot. Bonds5

About (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (PubChem CID 121373973) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound Name(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
PubChem CID121373973
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC1=C(/C=C/C(=C/C=C/C(C)=C/CN)C(C)(C)C)CCCC1
InChIInChI=1S/C21H33N/c1-17(15-16-22)9-8-12-20(21(3,4)5)14-13-19-11-7-6-10-18(19)2/h8-9,12-15H,6-7,10-11,16,22H2,1-5H3/b9-8+,14-13+,17-15+,20-12-
InChIKeyZMPWBAAIKGRDMR-SSIZDBQQSA-N
XLogP5.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.87
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,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The IUPAC name of (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (CID 121373973) is (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The canonical SMILES for (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is CC1=C(/C=C/C(=C/C=C/C(C)=C/CN)C(C)(C)C)CCCC1.
What is the InChIKey of (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The InChIKey is ZMPWBAAIKGRDMR-SSIZDBQQSA-N. The full InChI is InChI=1S/C21H33N/c1-17(15-16-22)9-8-12-20(21(3,4)5)14-13-19-11-7-6-10-18(19)2/h8-9,12-15H,6-7,10-11,16,22H2,1-5H3/b9-8+,14-13+,17-15+,20-12-.
What are the key properties of (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine has a molecular weight of 299.50 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 121373973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).