but-2-yne;ethyl acetate

C8H14O2 — CID 175723988

IUPACbut-2-yne;ethyl acetate
SMILESCC#CC.CCOC(C)=O
InChIInChI=1S/C4H8O2.C4H6/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;1-2H3
InChIKeyRKRWPNRQEMWMQI-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.60
Rot. Bonds1

About but-2-yne;ethyl acetate

but-2-yne;ethyl acetate (PubChem CID 175723988) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is but-2-yne;ethyl acetate.

Molecular Properties

Compound Namebut-2-yne;ethyl acetate
PubChem CID175723988
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namebut-2-yne;ethyl acetate
SMILESCC#CC.CCOC(C)=O
InChIInChI=1S/C4H8O2.C4H6/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;1-2H3
InChIKeyRKRWPNRQEMWMQI-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691
carbon dioxide;ethyl acetate
CID 86667926
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;octacontahydrate
CID 173010859

Frequently Asked Questions

What is the IUPAC name of but-2-yne;ethyl acetate?
The IUPAC name of but-2-yne;ethyl acetate (CID 175723988) is but-2-yne;ethyl acetate.
What is the SMILES notation for but-2-yne;ethyl acetate?
The canonical SMILES for but-2-yne;ethyl acetate is CC#CC.CCOC(C)=O.
What is the InChIKey of but-2-yne;ethyl acetate?
The InChIKey is RKRWPNRQEMWMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H6/c1-3-6-4(2)5;1-3-4-2/h3H2,1-2H3;1-2H3.
What are the key properties of but-2-yne;ethyl acetate?
but-2-yne;ethyl acetate has a molecular weight of 142.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;ethyl acetate is sourced from PubChem (CID 175723988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).