2-(4-tert-butylphenyl)cyclopentane-1,3-dione

C15H18O2 — CID 11085593

IUPAC2-(4-tert-butylphenyl)cyclopentane-1,3-dione
SMILESCC(C)(C)c1ccc(C2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H18O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-7,14H,8-9H2,1-3H3
InChIKeyCIGZGTVSEDTFHQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.00
Rot. Bonds1

About 2-(4-tert-butylphenyl)cyclopentane-1,3-dione

2-(4-tert-butylphenyl)cyclopentane-1,3-dione (PubChem CID 11085593) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)cyclopentane-1,3-dione
PubChem CID11085593
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-(4-tert-butylphenyl)cyclopentane-1,3-dione
SMILESCC(C)(C)c1ccc(C2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H18O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-7,14H,8-9H2,1-3H3
InChIKeyCIGZGTVSEDTFHQ-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)cyclopropan-1-amine
CID 43810325
4-(4-tert-butylphenyl)oxane-2,6-dione
CID 11043043
sodium 4-(2,5-dioxocyclopentyl)benzenesulfonate
CID 56686153
2-(4-tert-butylphenyl)cyclopropan-1-ol
CID 142590960
[2-(4-tert-butylphenyl)cyclopropyl]methanamine
CID 62708884
1-tert-butyl-4-(4-methylidenecyclohexyl)benzene
CID 90948712
1-tert-butyl-4-(2-fluorocyclopropyl)benzene
CID 134860876
3-(4-tert-butylphenyl)-5-methylidenepyrrolidin-2-one
CID 170079677
(4R)-4-(4-tert-butylphenyl)piperidin-2-one
CID 129394297
4-(4-tert-butylphenyl)piperidin-2-one
CID 58901934
5,11,17,23-tetratert-butyl-8,20-bis(4-tert-butylphenyl)-25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-2,14-dione
CID 53306306
5,7-ditert-butyl-3-(4-tert-butylphenyl)-3H-1-benzofuran-2-one
CID 22948148

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(4-tert-butylphenyl)cyclopentane-1,3-dione (CID 11085593) is 2-(4-tert-butylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(4-tert-butylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(4-tert-butylphenyl)cyclopentane-1,3-dione is CC(C)(C)c1ccc(C2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)cyclopentane-1,3-dione?
The InChIKey is CIGZGTVSEDTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)cyclopentane-1,3-dione?
2-(4-tert-butylphenyl)cyclopentane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 11085593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).