4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C18H20O2 — CID 121322571

IUPAC4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCC#CCC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C18H20O2/c1-5-6-7-14-10-15(19)17(18(14)20)16-12(3)8-11(2)9-13(16)4/h8-9,14,17H,7,10H2,1-4H3
InChIKeyBNHNCNBILWBUKG-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.27
Rot. Bonds2

About 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 121322571) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID121322571
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCC#CCC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O
InChIInChI=1S/C18H20O2/c1-5-6-7-14-10-15(19)17(18(14)20)16-12(3)8-11(2)9-13(16)4/h8-9,14,17H,7,10H2,1-4H3
InChIKeyBNHNCNBILWBUKG-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683885
N-tert-butyl-2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]acetamide
CID 130362650
4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683898
4-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 89062412
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683926
4-[2-(3,5-dimethylpiperidin-1-yl)prop-2-enyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 145066495
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683515

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 121322571) is 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is CC#CCC1CC(=O)C(c2c(C)cc(C)cc2C)C1=O.
What is the InChIKey of 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is BNHNCNBILWBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-5-6-7-14-10-15(19)17(18(14)20)16-12(3)8-11(2)9-13(16)4/h8-9,14,17H,7,10H2,1-4H3.
What are the key properties of 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 268.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 121322571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).