buta-1,3-dien-2-yl acetate

C6H8O2 — CID 13155985

IUPACbuta-1,3-dien-2-yl acetate
SMILESC=CC(=C)OC(C)=O
InChIInChI=1S/C6H8O2/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3
InChIKeyPMOLKBNSJNLKGB-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.25
Rot. Bonds2

About buta-1,3-dien-2-yl acetate

buta-1,3-dien-2-yl acetate (PubChem CID 13155985) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is buta-1,3-dien-2-yl acetate.

Molecular Properties

Compound Namebuta-1,3-dien-2-yl acetate
PubChem CID13155985
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namebuta-1,3-dien-2-yl acetate
SMILESC=CC(=C)OC(C)=O
InChIInChI=1S/C6H8O2/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3
InChIKeyPMOLKBNSJNLKGB-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-dien-2-yl propanoate
CID 89118213
acetyl prop-2-enoate;ethene
CID 157340658
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
prop-1-en-2-yl acetate;hydrate
CID 175309612
methanol;prop-1-en-2-yl acetate
CID 87442615
penta-1,4-dien-2-yl acetate
CID 87522021
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174719964

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-yl acetate?
The IUPAC name of buta-1,3-dien-2-yl acetate (CID 13155985) is buta-1,3-dien-2-yl acetate.
What is the SMILES notation for buta-1,3-dien-2-yl acetate?
The canonical SMILES for buta-1,3-dien-2-yl acetate is C=CC(=C)OC(C)=O.
What is the InChIKey of buta-1,3-dien-2-yl acetate?
The InChIKey is PMOLKBNSJNLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-5(2)8-6(3)7/h4H,1-2H2,3H3.
What are the key properties of buta-1,3-dien-2-yl acetate?
buta-1,3-dien-2-yl acetate has a molecular weight of 112.13 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-yl acetate is sourced from PubChem (CID 13155985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).