4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde

C22H28O — CID 144775934

IUPAC4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde
SMILESCC(C)(C)c1cc(/C=C/C2=CC=C(C=O)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O/c1-21(2,3)19-12-17(13-20(14-19)22(4,5)6)9-7-16-8-10-18(11-16)15-23/h7-10,12-15H,11H2,1-6H3/b9-7+
InChIKeyJRXFNGJBNUKSAL-VQHVLOKHSA-N
MW308.46 g/mol
LogP5.75
Rot. Bonds3

About 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde

4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde (PubChem CID 144775934) has the molecular formula C22H28O and a molecular weight of 308.46 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde
PubChem CID144775934
Molecular FormulaC22H28O
Molecular Weight308.46 g/mol
Exact Mass308.21
IUPAC Name4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde
SMILESCC(C)(C)c1cc(/C=C/C2=CC=C(C=O)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O/c1-21(2,3)19-12-17(13-20(14-19)22(4,5)6)9-7-16-8-10-18(11-16)15-23/h7-10,12-15H,11H2,1-6H3/b9-7+
InChIKeyJRXFNGJBNUKSAL-VQHVLOKHSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde (CID 144775934) is 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde is CC(C)(C)c1cc(/C=C/C2=CC=C(C=O)C2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde?
The InChIKey is JRXFNGJBNUKSAL-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H28O/c1-21(2,3)19-12-17(13-20(14-19)22(4,5)6)9-7-16-8-10-18(11-16)15-23/h7-10,12-15H,11H2,1-6H3/b9-7+.
What are the key properties of 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde?
4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde has a molecular weight of 308.46 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]cyclopenta-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 144775934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).