butan-2-one;bis(2,2-dimethylpropane)

C14H32O — CID 162008029

IUPACbutan-2-one;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CCC(C)=O
InChIInChI=1S/2C5H12.C4H8O/c2*1-5(2,3)4;1-3-4(2)5/h2*1-4H3;3H2,1-2H3
InChIKeyYTCGMBZPSBOHAH-UHFFFAOYSA-N
MW216.41 g/mol
LogP5.09
Rot. Bonds1

About butan-2-one;bis(2,2-dimethylpropane)

butan-2-one;bis(2,2-dimethylpropane) (PubChem CID 162008029) has the molecular formula C14H32O and a molecular weight of 216.41 g/mol. Its IUPAC name is butan-2-one;bis(2,2-dimethylpropane).

Molecular Properties

Compound Namebutan-2-one;bis(2,2-dimethylpropane)
PubChem CID162008029
Molecular FormulaC14H32O
Molecular Weight216.41 g/mol
Exact Mass216.25
IUPAC Namebutan-2-one;bis(2,2-dimethylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CCC(C)=O
InChIInChI=1S/2C5H12.C4H8O/c2*1-5(2,3)4;1-3-4(2)5/h2*1-4H3;3H2,1-2H3
InChIKeyYTCGMBZPSBOHAH-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;dichlorocobalt
CID 158828987
butan-2-one;ethane;propane
CID 169173049
butan-2-one;oxotin
CID 57474512
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methane;propan-2-one
CID 157260382
acetylene;butan-2-one
CID 145415849
butane-2,3-dione;butan-2-one
CID 158086231
boric acid;butan-2-one
CID 88852757
butan-2-one;ethane;methanamine
CID 172563476

Frequently Asked Questions

What is the IUPAC name of butan-2-one;bis(2,2-dimethylpropane)?
The IUPAC name of butan-2-one;bis(2,2-dimethylpropane) (CID 162008029) is butan-2-one;bis(2,2-dimethylpropane).
What is the SMILES notation for butan-2-one;bis(2,2-dimethylpropane)?
The canonical SMILES for butan-2-one;bis(2,2-dimethylpropane) is CC(C)(C)C.CC(C)(C)C.CCC(C)=O.
What is the InChIKey of butan-2-one;bis(2,2-dimethylpropane)?
The InChIKey is YTCGMBZPSBOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12.C4H8O/c2*1-5(2,3)4;1-3-4(2)5/h2*1-4H3;3H2,1-2H3.
What are the key properties of butan-2-one;bis(2,2-dimethylpropane)?
butan-2-one;bis(2,2-dimethylpropane) has a molecular weight of 216.41 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;bis(2,2-dimethylpropane) is sourced from PubChem (CID 162008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).