1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene

C22H32 — CID 175514522

IUPAC1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene
SMILESCc1ccc(C=C2CC(C(C)(C)C)=CC(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H32/c1-16-8-10-17(11-9-16)12-18-13-19(21(2,3)4)15-20(14-18)22(5,6)7/h8-12,15,19H,13-14H2,1-7H3
InChIKeyISZMMOBVWGGIIV-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.81
Rot. Bonds1

About 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene

1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene (PubChem CID 175514522) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene
PubChem CID175514522
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene
SMILESCc1ccc(C=C2CC(C(C)(C)C)=CC(C(C)(C)C)C2)cc1
InChIInChI=1S/C22H32/c1-16-8-10-17(11-9-16)12-18-13-19(21(2,3)4)15-20(14-18)22(5,6)7/h8-12,15,19H,13-14H2,1-7H3
InChIKeyISZMMOBVWGGIIV-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene?
The IUPAC name of 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene (CID 175514522) is 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene?
The canonical SMILES for 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene is Cc1ccc(C=C2CC(C(C)(C)C)=CC(C(C)(C)C)C2)cc1.
What is the InChIKey of 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene?
The InChIKey is ISZMMOBVWGGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32/c1-16-8-10-17(11-9-16)12-18-13-19(21(2,3)4)15-20(14-18)22(5,6)7/h8-12,15,19H,13-14H2,1-7H3.
What are the key properties of 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene?
1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene has a molecular weight of 296.50 g/mol, XLogP of 6.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butylcyclohex-3-en-1-ylidene)methyl]-4-methylbenzene is sourced from PubChem (CID 175514522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).