4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde

C22H22O2 — CID 102147697

IUPAC4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde
SMILESCC1(C)CC=C(c2ccc(C=O)cc2)C1CC(=O)c1ccccc1
InChIInChI=1S/C22H22O2/c1-22(2)13-12-19(17-10-8-16(15-23)9-11-17)20(22)14-21(24)18-6-4-3-5-7-18/h3-12,15,20H,13-14H2,1-2H3
InChIKeyUKYQYBYZFKGFLL-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.20
Rot. Bonds5

About 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde

4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde (PubChem CID 102147697) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde
PubChem CID102147697
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde
SMILESCC1(C)CC=C(c2ccc(C=O)cc2)C1CC(=O)c1ccccc1
InChIInChI=1S/C22H22O2/c1-22(2)13-12-19(17-10-8-16(15-23)9-11-17)20(22)14-21(24)18-6-4-3-5-7-18/h3-12,15,20H,13-14H2,1-2H3
InChIKeyUKYQYBYZFKGFLL-UHFFFAOYSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde?
The IUPAC name of 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde (CID 102147697) is 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde.
What is the SMILES notation for 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde?
The canonical SMILES for 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde is CC1(C)CC=C(c2ccc(C=O)cc2)C1CC(=O)c1ccccc1.
What is the InChIKey of 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde?
The InChIKey is UKYQYBYZFKGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2/c1-22(2)13-12-19(17-10-8-16(15-23)9-11-17)20(22)14-21(24)18-6-4-3-5-7-18/h3-12,15,20H,13-14H2,1-2H3.
What are the key properties of 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde?
4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde has a molecular weight of 318.42 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5-phenacylcyclopenten-1-yl)benzaldehyde is sourced from PubChem (CID 102147697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).