1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone

C15H18O3 — CID 101462370

IUPAC1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Cc2c(C)cc(O)c(C)c2C1
InChIInChI=1S/C15H18O3/c1-8-5-14(18)9(2)13-7-15(10(3)16,11(4)17)6-12(8)13/h5,18H,6-7H2,1-4H3
InChIKeyNHTTXEXZFAPOPX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds2

About 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone

1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone (PubChem CID 101462370) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone
PubChem CID101462370
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone
SMILESCC(=O)C1(C(C)=O)Cc2c(C)cc(O)c(C)c2C1
InChIInChI=1S/C15H18O3/c1-8-5-14(18)9(2)13-7-15(10(3)16,11(4)17)6-12(8)13/h5,18H,6-7H2,1-4H3
InChIKeyNHTTXEXZFAPOPX-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone?
The IUPAC name of 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone (CID 101462370) is 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone.
What is the SMILES notation for 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone?
The canonical SMILES for 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone is CC(=O)C1(C(C)=O)Cc2c(C)cc(O)c(C)c2C1.
What is the InChIKey of 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone?
The InChIKey is NHTTXEXZFAPOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-14(18)9(2)13-7-15(10(3)16,11(4)17)6-12(8)13/h5,18H,6-7H2,1-4H3.
What are the key properties of 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone?
1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone has a molecular weight of 246.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone is sourced from PubChem (CID 101462370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).