7-butyl-1,4,5,6-tetrahydroinden-2-one

C13H18O — CID 15828082

IUPAC7-butyl-1,4,5,6-tetrahydroinden-2-one
SMILESCCCCC1=C2CC(=O)C=C2CCC1
InChIInChI=1S/C13H18O/c1-2-3-5-10-6-4-7-11-8-12(14)9-13(10)11/h8H,2-7,9H2,1H3
InChIKeyOPZPOLWCTBLEMF-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.56
Rot. Bonds3

About 7-butyl-1,4,5,6-tetrahydroinden-2-one

7-butyl-1,4,5,6-tetrahydroinden-2-one (PubChem CID 15828082) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 7-butyl-1,4,5,6-tetrahydroinden-2-one.

Molecular Properties

Compound Name7-butyl-1,4,5,6-tetrahydroinden-2-one
PubChem CID15828082
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name7-butyl-1,4,5,6-tetrahydroinden-2-one
SMILESCCCCC1=C2CC(=O)C=C2CCC1
InChIInChI=1S/C13H18O/c1-2-3-5-10-6-4-7-11-8-12(14)9-13(10)11/h8H,2-7,9H2,1H3
InChIKeyOPZPOLWCTBLEMF-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,4,5,6-tetrahydroinden-2-one?
The IUPAC name of 7-butyl-1,4,5,6-tetrahydroinden-2-one (CID 15828082) is 7-butyl-1,4,5,6-tetrahydroinden-2-one.
What is the SMILES notation for 7-butyl-1,4,5,6-tetrahydroinden-2-one?
The canonical SMILES for 7-butyl-1,4,5,6-tetrahydroinden-2-one is CCCCC1=C2CC(=O)C=C2CCC1.
What is the InChIKey of 7-butyl-1,4,5,6-tetrahydroinden-2-one?
The InChIKey is OPZPOLWCTBLEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-3-5-10-6-4-7-11-8-12(14)9-13(10)11/h8H,2-7,9H2,1H3.
What are the key properties of 7-butyl-1,4,5,6-tetrahydroinden-2-one?
7-butyl-1,4,5,6-tetrahydroinden-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,4,5,6-tetrahydroinden-2-one is sourced from PubChem (CID 15828082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).