butane;bis(butan-2-one);but-2-ene

C16H34O2 — CID 158283643

IUPACbutane;bis(butan-2-one);but-2-ene
SMILESCC=CC.CCC(C)=O.CCC(C)=O.CCCC
InChIInChI=1S/2C4H8O.C4H10.C4H8/c2*1-3-4(2)5;2*1-3-4-2/h2*3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3
InChIKeyGKMUHQOIZXXFSY-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.36
Rot. Bonds3

About butane;bis(butan-2-one);but-2-ene

butane;bis(butan-2-one);but-2-ene (PubChem CID 158283643) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is butane;bis(butan-2-one);but-2-ene.

Molecular Properties

Compound Namebutane;bis(butan-2-one);but-2-ene
PubChem CID158283643
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Namebutane;bis(butan-2-one);but-2-ene
SMILESCC=CC.CCC(C)=O.CCC(C)=O.CCCC
InChIInChI=1S/2C4H8O.C4H10.C4H8/c2*1-3-4(2)5;2*1-3-4-2/h2*3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3
InChIKeyGKMUHQOIZXXFSY-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
butane;but-2-ene;methane
CID 161391432
tris(butan-2-one);tris(pentan-2-one)
CID 157203121

Frequently Asked Questions

What is the IUPAC name of butane;bis(butan-2-one);but-2-ene?
The IUPAC name of butane;bis(butan-2-one);but-2-ene (CID 158283643) is butane;bis(butan-2-one);but-2-ene.
What is the SMILES notation for butane;bis(butan-2-one);but-2-ene?
The canonical SMILES for butane;bis(butan-2-one);but-2-ene is CC=CC.CCC(C)=O.CCC(C)=O.CCCC.
What is the InChIKey of butane;bis(butan-2-one);but-2-ene?
The InChIKey is GKMUHQOIZXXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O.C4H10.C4H8/c2*1-3-4(2)5;2*1-3-4-2/h2*3H2,1-2H3;3-4H2,1-2H3;3-4H,1-2H3.
What are the key properties of butane;bis(butan-2-one);but-2-ene?
butane;bis(butan-2-one);but-2-ene has a molecular weight of 258.45 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(butan-2-one);but-2-ene is sourced from PubChem (CID 158283643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).