butane;propan-2-one

C7H16O — CID 22639179

IUPACbutane;propan-2-one
SMILESCC(C)=O.CCCC
InChIInChI=1S/C4H10.C3H6O/c1-3-4-2;1-3(2)4/h3-4H2,1-2H3;1-2H3
InChIKeyQWOXTGYXWFBKBF-UHFFFAOYSA-N
MW116.20 g/mol
LogP2.40
Rot. Bonds1

About butane;propan-2-one

butane;propan-2-one (PubChem CID 22639179) has the molecular formula C7H16O and a molecular weight of 116.20 g/mol. Its IUPAC name is butane;propan-2-one.

Molecular Properties

Compound Namebutane;propan-2-one
PubChem CID22639179
Molecular FormulaC7H16O
Molecular Weight116.20 g/mol
Exact Mass116.12
IUPAC Namebutane;propan-2-one
SMILESCC(C)=O.CCCC
InChIInChI=1S/C4H10.C3H6O/c1-3-4-2;1-3(2)4/h3-4H2,1-2H3;1-2H3
InChIKeyQWOXTGYXWFBKBF-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Methyl Ethyl Ketone
CID 6569
2-Butanone-1,1,1,3,3-d5
CID 16213377
2-Butanone-4,4,4-d3
CID 12200359
2-Propanone, 1-(tributylstannyl)-
CID 10871721
4-Trimethylstannyl-2-butanone
CID 13411454
Trimethylstannylacetone
CID 13005248
Propane acetone
CID 18356450
Acetone hexane
CID 21880519
2-Propanone aceton
CID 21997081
Triethylstannylacetone
CID 129677573
2-Butanone, 4-(butyltelluro)-
CID 12129346
1-(Tributylgermyl)-2-propanone
CID 85844806

Frequently Asked Questions

What is the IUPAC name of butane;propan-2-one?
The IUPAC name of butane;propan-2-one (CID 22639179) is butane;propan-2-one.
What is the SMILES notation for butane;propan-2-one?
The canonical SMILES for butane;propan-2-one is CC(C)=O.CCCC.
What is the InChIKey of butane;propan-2-one?
The InChIKey is QWOXTGYXWFBKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10.C3H6O/c1-3-4-2;1-3(2)4/h3-4H2,1-2H3;1-2H3.
What are the key properties of butane;propan-2-one?
butane;propan-2-one has a molecular weight of 116.20 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;propan-2-one is sourced from PubChem (CID 22639179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).