di(cyclobutyl)methanone;trihydrochloride

C9H17Cl3O — CID 174768211

IUPACdi(cyclobutyl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C(C1CCC1)C1CCC1
InChIInChI=1S/C9H14O.3ClH/c10-9(7-3-1-4-7)8-5-2-6-8;;;/h7-8H,1-6H2;3*1H
InChIKeyAICUBXASNMXLTC-UHFFFAOYSA-N
MW247.59 g/mol
LogP3.42
Rot. Bonds2

About di(cyclobutyl)methanone;trihydrochloride

di(cyclobutyl)methanone;trihydrochloride (PubChem CID 174768211) has the molecular formula C9H17Cl3O and a molecular weight of 247.59 g/mol. Its IUPAC name is di(cyclobutyl)methanone;trihydrochloride.

Molecular Properties

Compound Namedi(cyclobutyl)methanone;trihydrochloride
PubChem CID174768211
Molecular FormulaC9H17Cl3O
Molecular Weight247.59 g/mol
Exact Mass246.03
IUPAC Namedi(cyclobutyl)methanone;trihydrochloride
SMILESCl.Cl.Cl.O=C(C1CCC1)C1CCC1
InChIInChI=1S/C9H14O.3ClH/c10-9(7-3-1-4-7)8-5-2-6-8;;;/h7-8H,1-6H2;3*1H
InChIKeyAICUBXASNMXLTC-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of di(cyclobutyl)methanone;trihydrochloride?
The IUPAC name of di(cyclobutyl)methanone;trihydrochloride (CID 174768211) is di(cyclobutyl)methanone;trihydrochloride.
What is the SMILES notation for di(cyclobutyl)methanone;trihydrochloride?
The canonical SMILES for di(cyclobutyl)methanone;trihydrochloride is Cl.Cl.Cl.O=C(C1CCC1)C1CCC1.
What is the InChIKey of di(cyclobutyl)methanone;trihydrochloride?
The InChIKey is AICUBXASNMXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.3ClH/c10-9(7-3-1-4-7)8-5-2-6-8;;;/h7-8H,1-6H2;3*1H.
What are the key properties of di(cyclobutyl)methanone;trihydrochloride?
di(cyclobutyl)methanone;trihydrochloride has a molecular weight of 247.59 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(cyclobutyl)methanone;trihydrochloride is sourced from PubChem (CID 174768211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).