1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene

C25H36 — CID 171093255

IUPAC1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene
SMILESC=C/C(=C\C(=C/C(=C)CCc1ccc(C)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H36/c1-10-22(24(4,5)6)18-23(25(7,8)9)17-20(3)13-16-21-14-11-19(2)12-15-21/h10-12,14-15,17-18H,1,3,13,16H2,2,4-9H3/b22-18+,23-17+
InChIKeyFRHYZHUGEQJGRH-IQMWNNPESA-N
MW336.56 g/mol
LogP7.61
Rot. Bonds6

About 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene

1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene (PubChem CID 171093255) has the molecular formula C25H36 and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene
PubChem CID171093255
Molecular FormulaC25H36
Molecular Weight336.56 g/mol
Exact Mass336.28
IUPAC Name1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene
SMILESC=C/C(=C\C(=C/C(=C)CCc1ccc(C)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H36/c1-10-22(24(4,5)6)18-23(25(7,8)9)17-20(3)13-16-21-14-11-19(2)12-15-21/h10-12,14-15,17-18H,1,3,13,16H2,2,4-9H3/b22-18+,23-17+
InChIKeyFRHYZHUGEQJGRH-IQMWNNPESA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene?
The IUPAC name of 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene (CID 171093255) is 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene?
The canonical SMILES for 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene is C=C/C(=C\C(=C/C(=C)CCc1ccc(C)cc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene?
The InChIKey is FRHYZHUGEQJGRH-IQMWNNPESA-N. The full InChI is InChI=1S/C25H36/c1-10-22(24(4,5)6)18-23(25(7,8)9)17-20(3)13-16-21-14-11-19(2)12-15-21/h10-12,14-15,17-18H,1,3,13,16H2,2,4-9H3/b22-18+,23-17+.
What are the key properties of 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene?
1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene has a molecular weight of 336.56 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene is sourced from PubChem (CID 171093255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).