butane;butan-2-one

C8H18O — CID 20508385

IUPACbutane;butan-2-one
SMILESCCC(C)=O.CCCC
InChIInChI=1S/C4H8O.C4H10/c1-3-4(2)5;1-3-4-2/h3H2,1-2H3;3-4H2,1-2H3
InChIKeyHNQNFERVOAVLIQ-UHFFFAOYSA-N
MW130.23 g/mol
LogP2.79
Rot. Bonds2

About butane;butan-2-one

butane;butan-2-one (PubChem CID 20508385) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is butane;butan-2-one.

Molecular Properties

Compound Namebutane;butan-2-one
PubChem CID20508385
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Namebutane;butan-2-one
SMILESCCC(C)=O.CCCC
InChIInChI=1S/C4H8O.C4H10/c1-3-4(2)5;1-3-4-2/h3H2,1-2H3;3-4H2,1-2H3
InChIKeyHNQNFERVOAVLIQ-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;butan-2-one?
The IUPAC name of butane;butan-2-one (CID 20508385) is butane;butan-2-one.
What is the SMILES notation for butane;butan-2-one?
The canonical SMILES for butane;butan-2-one is CCC(C)=O.CCCC.
What is the InChIKey of butane;butan-2-one?
The InChIKey is HNQNFERVOAVLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C4H10/c1-3-4(2)5;1-3-4-2/h3H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;butan-2-one?
butane;butan-2-one has a molecular weight of 130.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-one is sourced from PubChem (CID 20508385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).