[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene

C21H28 — CID 140698386

IUPAC[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
SMILESCC1=C(/C=C/C(C)=C\Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C21H28/c1-17(12-14-19-10-6-5-7-11-19)13-15-20-18(2)9-8-16-21(20,3)4/h5-7,10-13,15H,8-9,14,16H2,1-4H3/b15-13+,17-12-
InChIKeyRCOXHHNTDZCMEO-GUHVBPMFSA-N
MW280.45 g/mol
LogP6.26
Rot. Bonds4

About [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene

[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene (PubChem CID 140698386) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene.

Molecular Properties

Compound Name[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
PubChem CID140698386
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
SMILESCC1=C(/C=C/C(C)=C\Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C21H28/c1-17(12-14-19-10-6-5-7-11-19)13-15-20-18(2)9-8-16-21(20,3)4/h5-7,10-13,15H,8-9,14,16H2,1-4H3/b15-13+,17-12-
InChIKeyRCOXHHNTDZCMEO-GUHVBPMFSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.26
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 [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene?
The IUPAC name of [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene (CID 140698386) is [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene.
What is the SMILES notation for [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene?
The canonical SMILES for [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene is CC1=C(/C=C/C(C)=C\Cc2ccccc2)C(C)(C)CCC1.
What is the InChIKey of [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene?
The InChIKey is RCOXHHNTDZCMEO-GUHVBPMFSA-N. The full InChI is InChI=1S/C21H28/c1-17(12-14-19-10-6-5-7-11-19)13-15-20-18(2)9-8-16-21(20,3)4/h5-7,10-13,15H,8-9,14,16H2,1-4H3/b15-13+,17-12-.
What are the key properties of [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene?
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene has a molecular weight of 280.45 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene is sourced from PubChem (CID 140698386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).