1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one

C16H20O — CID 90748729

IUPAC1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C16H20O/c1-16(2,3)11-15(17)10-12-7-8-13-5-4-6-14(13)9-12/h4,6-9H,5,10-11H2,1-3H3
InChIKeyJIWOGBYYRYQEBB-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.80
Rot. Bonds3

About 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one

1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one (PubChem CID 90748729) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one
PubChem CID90748729
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)Cc1ccc2c(c1)C=CC2
InChIInChI=1S/C16H20O/c1-16(2,3)11-15(17)10-12-7-8-13-5-4-6-14(13)9-12/h4,6-9H,5,10-11H2,1-3H3
InChIKeyJIWOGBYYRYQEBB-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one (CID 90748729) is 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)Cc1ccc2c(c1)C=CC2.
What is the InChIKey of 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one?
The InChIKey is JIWOGBYYRYQEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-16(2,3)11-15(17)10-12-7-8-13-5-4-6-14(13)9-12/h4,6-9H,5,10-11H2,1-3H3.
What are the key properties of 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one?
1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one has a molecular weight of 228.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-5-yl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 90748729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).