acetylene;butan-2-one

C6H10O — CID 145415849

IUPACacetylene;butan-2-one
SMILESC#C.CCC(C)=O
InChIInChI=1S/C4H8O.C2H2/c1-3-4(2)5;1-2/h3H2,1-2H3;1-2H
InChIKeyXWPQCCKDYOBBBU-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.23
Rot. Bonds1

About acetylene;butan-2-one

acetylene;butan-2-one (PubChem CID 145415849) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is acetylene;butan-2-one.

Molecular Properties

Compound Nameacetylene;butan-2-one
PubChem CID145415849
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Nameacetylene;butan-2-one
SMILESC#C.CCC(C)=O
InChIInChI=1S/C4H8O.C2H2/c1-3-4(2)5;1-2/h3H2,1-2H3;1-2H
InChIKeyXWPQCCKDYOBBBU-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
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
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
boric acid;butan-2-one
CID 88852757
butan-2-one;ethane;methanamine
CID 172563476
butan-2-one;ethanamine
CID 160998240

Frequently Asked Questions

What is the IUPAC name of acetylene;butan-2-one?
The IUPAC name of acetylene;butan-2-one (CID 145415849) is acetylene;butan-2-one.
What is the SMILES notation for acetylene;butan-2-one?
The canonical SMILES for acetylene;butan-2-one is C#C.CCC(C)=O.
What is the InChIKey of acetylene;butan-2-one?
The InChIKey is XWPQCCKDYOBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H2/c1-3-4(2)5;1-2/h3H2,1-2H3;1-2H.
What are the key properties of acetylene;butan-2-one?
acetylene;butan-2-one has a molecular weight of 98.14 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butan-2-one is sourced from PubChem (CID 145415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).