[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene

C22H30 — CID 86702764

IUPAC[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene
SMILESCC(=CCc1ccccc1)/C(C)=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C22H30/c1-17(13-14-20-11-7-6-8-12-20)19(3)16-21-18(2)10-9-15-22(21,4)5/h6-8,10-13,16,21H,9,14-15H2,1-5H3/b17-13?,19-16+
InChIKeyFZPIEGQTGKWZFL-MTJVJONVSA-N
MW294.48 g/mol
LogP6.50
Rot. Bonds4

About [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene

[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene (PubChem CID 86702764) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene.

Molecular Properties

Compound Name[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene
PubChem CID86702764
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene
SMILESCC(=CCc1ccccc1)/C(C)=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C22H30/c1-17(13-14-20-11-7-6-8-12-20)19(3)16-21-18(2)10-9-15-22(21,4)5/h6-8,10-13,16,21H,9,14-15H2,1-5H3/b17-13?,19-16+
InChIKeyFZPIEGQTGKWZFL-MTJVJONVSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene?
The IUPAC name of [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene (CID 86702764) is [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene.
What is the SMILES notation for [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene?
The canonical SMILES for [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene is CC(=CCc1ccccc1)/C(C)=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene?
The InChIKey is FZPIEGQTGKWZFL-MTJVJONVSA-N. The full InChI is InChI=1S/C22H30/c1-17(13-14-20-11-7-6-8-12-20)19(3)16-21-18(2)10-9-15-22(21,4)5/h6-8,10-13,16,21H,9,14-15H2,1-5H3/b17-13?,19-16+.
What are the key properties of [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene?
[(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene has a molecular weight of 294.48 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-3,4-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienyl]benzene is sourced from PubChem (CID 86702764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).