1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one

C16H18O — CID 23015537

IUPAC1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1C1=C(C)C=C(C)C1
InChIInChI=1S/C16H18O/c1-4-16(17)14-8-6-5-7-13(14)15-10-11(2)9-12(15)3/h5-9H,4,10H2,1-3H3
InChIKeyFYMBWYYBUNWQKZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.40
Rot. Bonds3

About 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one

1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one (PubChem CID 23015537) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one
PubChem CID23015537
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1C1=C(C)C=C(C)C1
InChIInChI=1S/C16H18O/c1-4-16(17)14-8-6-5-7-13(14)15-10-11(2)9-12(15)3/h5-9H,4,10H2,1-3H3
InChIKeyFYMBWYYBUNWQKZ-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one (CID 23015537) is 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one is CCC(=O)c1ccccc1C1=C(C)C=C(C)C1.
What is the InChIKey of 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one?
The InChIKey is FYMBWYYBUNWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-4-16(17)14-8-6-5-7-13(14)15-10-11(2)9-12(15)3/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one?
1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylcyclopenta-1,3-dien-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 23015537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).