buta-2,3-dienyl acetate

C6H8O2 — CID 13215354

IUPACbuta-2,3-dienyl acetate
SMILESC=C=CCOC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h4H,1,5H2,2H3
InChIKeyIAMSONCZWVAWEB-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.89
Rot. Bonds2

About buta-2,3-dienyl acetate

buta-2,3-dienyl acetate (PubChem CID 13215354) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is buta-2,3-dienyl acetate.

Molecular Properties

Compound Namebuta-2,3-dienyl acetate
PubChem CID13215354
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namebuta-2,3-dienyl acetate
SMILESC=C=CCOC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h4H,1,5H2,2H3
InChIKeyIAMSONCZWVAWEB-UHFFFAOYSA-N
XLogP0.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienyl acetate?
The IUPAC name of buta-2,3-dienyl acetate (CID 13215354) is buta-2,3-dienyl acetate.
What is the SMILES notation for buta-2,3-dienyl acetate?
The canonical SMILES for buta-2,3-dienyl acetate is C=C=CCOC(C)=O.
What is the InChIKey of buta-2,3-dienyl acetate?
The InChIKey is IAMSONCZWVAWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h4H,1,5H2,2H3.
What are the key properties of buta-2,3-dienyl acetate?
buta-2,3-dienyl acetate has a molecular weight of 112.13 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienyl acetate is sourced from PubChem (CID 13215354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).