2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one

C14H20O — CID 54215997

IUPAC2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one
SMILES[3H]CC=C(C)C=CC1=C(C)C(=O)CC1(C)C
InChIInChI=1S/C14H20O/c1-6-10(2)7-8-12-11(3)13(15)9-14(12,4)5/h6-8H,9H2,1-5H3/i1T
InChIKeyPZFGTOZGUHNARH-CNRUNOGKSA-N
MW206.32 g/mol
LogP3.82
Rot. Bonds3

About 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one

2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one (PubChem CID 54215997) has the molecular formula C14H20O and a molecular weight of 206.32 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one
PubChem CID54215997
Molecular FormulaC14H20O
Molecular Weight206.32 g/mol
Exact Mass206.16
IUPAC Name2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one
SMILES[3H]CC=C(C)C=CC1=C(C)C(=O)CC1(C)C
InChIInChI=1S/C14H20O/c1-6-10(2)7-8-12-11(3)13(15)9-14(12,4)5/h6-8H,9H2,1-5H3/i1T
InChIKeyPZFGTOZGUHNARH-CNRUNOGKSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one
CID 10414836
4-[(1E,3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 172813331
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 5281227
3-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 10561687
3-[(3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173455687
4-[18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-dione
CID 162843574
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)undeca-2,4,6,8,10-pentaenoic acid
CID 100976828
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 57369186
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 71749631
2,4,4-trimethyl-3-[(1E,3E,5E,7E)-3,7,9,9-tetramethyldeca-1,3,5,7-tetraenyl]cyclohex-2-en-1-one
CID 143285180

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one?
The IUPAC name of 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one (CID 54215997) is 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one?
The canonical SMILES for 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one is [3H]CC=C(C)C=CC1=C(C)C(=O)CC1(C)C.
What is the InChIKey of 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one?
The InChIKey is PZFGTOZGUHNARH-CNRUNOGKSA-N. The full InChI is InChI=1S/C14H20O/c1-6-10(2)7-8-12-11(3)13(15)9-14(12,4)5/h6-8H,9H2,1-5H3/i1T.
What are the key properties of 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one?
2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one has a molecular weight of 206.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-(3-methyl-5-tritiopenta-1,3-dienyl)cyclopent-2-en-1-one is sourced from PubChem (CID 54215997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).