butane;cyclobutanone

C8H16O — CID 158137998

IUPACbutane;cyclobutanone
SMILESCCCC.O=C1CCC1
InChIInChI=1S/C4H6O.C4H10/c5-4-2-1-3-4;1-3-4-2/h1-3H2;3-4H2,1-2H3
InChIKeyFTOXBTADTJXEQI-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.55
Rot. Bonds1

About butane;cyclobutanone

butane;cyclobutanone (PubChem CID 158137998) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is butane;cyclobutanone.

Molecular Properties

Compound Namebutane;cyclobutanone
PubChem CID158137998
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Namebutane;cyclobutanone
SMILESCCCC.O=C1CCC1
InChIInChI=1S/C4H6O.C4H10/c5-4-2-1-3-4;1-3-4-2/h1-3H2;3-4H2,1-2H3
InChIKeyFTOXBTADTJXEQI-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;cyclobutanone?
The IUPAC name of butane;cyclobutanone (CID 158137998) is butane;cyclobutanone.
What is the SMILES notation for butane;cyclobutanone?
The canonical SMILES for butane;cyclobutanone is CCCC.O=C1CCC1.
What is the InChIKey of butane;cyclobutanone?
The InChIKey is FTOXBTADTJXEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C4H10/c5-4-2-1-3-4;1-3-4-2/h1-3H2;3-4H2,1-2H3.
What are the key properties of butane;cyclobutanone?
butane;cyclobutanone has a molecular weight of 128.21 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclobutanone is sourced from PubChem (CID 158137998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).