2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C22H32 — CID 170602364

IUPAC2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2CC2)C(C)(C)CCC1
InChIInChI=1S/C22H32/c1-17(8-6-9-18(2)16-20-12-13-20)11-14-21-19(3)10-7-15-22(21,4)5/h6,8-9,11,14,16,20H,7,10,12-13,15H2,1-5H3/b9-6+,14-11+,17-8+,18-16+
InChIKeyCGIPYQXLWYRHAR-IMLUBWEFSA-N
MW296.50 g/mol
LogP6.93
Rot. Bonds5

About 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 170602364) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID170602364
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2CC2)C(C)(C)CCC1
InChIInChI=1S/C22H32/c1-17(8-6-9-18(2)16-20-12-13-20)11-14-21-19(3)10-7-15-22(21,4)5/h6,8-9,11,14,16,20H,7,10,12-13,15H2,1-5H3/b9-6+,14-11+,17-8+,18-16+
InChIKeyCGIPYQXLWYRHAR-IMLUBWEFSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
2-[(1E,3Z,5E,7E)-8-chloro-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 134395769
CID 173018096
CID 173018096
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 170602364) is 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2CC2)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is CGIPYQXLWYRHAR-IMLUBWEFSA-N. The full InChI is InChI=1S/C22H32/c1-17(8-6-9-18(2)16-20-12-13-20)11-14-21-19(3)10-7-15-22(21,4)5/h6,8-9,11,14,16,20H,7,10,12-13,15H2,1-5H3/b9-6+,14-11+,17-8+,18-16+.
What are the key properties of 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 296.50 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-8-cyclopropyl-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 170602364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).