3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one

C16H20O — CID 65174806

IUPAC3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one
SMILESCC(C)(C)c1ccc(CC2=CC(=O)CC2)cc1
InChIInChI=1S/C16H20O/c1-16(2,3)14-7-4-12(5-8-14)10-13-6-9-15(17)11-13/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyUXFLWSMFUFLQPU-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.82
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one

3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one (PubChem CID 65174806) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one
PubChem CID65174806
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one
SMILESCC(C)(C)c1ccc(CC2=CC(=O)CC2)cc1
InChIInChI=1S/C16H20O/c1-16(2,3)14-7-4-12(5-8-14)10-13-6-9-15(17)11-13/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeyUXFLWSMFUFLQPU-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one
CID 107382810
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
CID 65174218
3-[(4-tert-butylphenyl)methyl]cyclohex-2-en-1-amine
CID 65171747
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
3-tert-butylcyclohept-2-en-1-one
CID 67890868
3-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopent-2-en-1-one
CID 15649271
1-tert-butyl-4-ethylbenzene
CID 157359507
6-[(4-tert-butylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63967612
3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 65177028
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]-2,3,5,6-tetradeuteriobenzene
CID 163449153

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one (CID 65174806) is 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one is CC(C)(C)c1ccc(CC2=CC(=O)CC2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one?
The InChIKey is UXFLWSMFUFLQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-16(2,3)14-7-4-12(5-8-14)10-13-6-9-15(17)11-13/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one?
3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one has a molecular weight of 228.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 65174806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).