buta-1,3-dienyl acetate

C6H8O2 — CID 15195

IUPACbuta-1,3-dienyl acetate
SMILESC=CC=COC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
InChIKeyNMQQBXHZBNUXGJ-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.25
Rot. Bonds2

About buta-1,3-dienyl acetate

buta-1,3-dienyl acetate (PubChem CID 15195) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is buta-1,3-dienyl acetate.

Molecular Properties

Compound Namebuta-1,3-dienyl acetate
PubChem CID15195
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Namebuta-1,3-dienyl acetate
SMILESC=CC=COC(C)=O
InChIInChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
InChIKeyNMQQBXHZBNUXGJ-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

1,3-Butadienyl acetate, (1E)-
CID 5363433
1,3-Butadienyl acetate, (1Z)-
CID 11286451
trans,trans-1,4-Diacetoxy-1,3-butadiene
CID 5324872
[(1E)-3-methylbuta-1,3-dienyl] acetate
CID 10920518
Ethene;ethenyl acetate;prop-1-ene
CID 168427
Pentenylacetate
CID 12480325
Pent-1-enyl acetate
CID 53438372
trans-Propenyl acetate
CID 637917
1-Propen-1-ol, 1-acetate, (1Z)-
CID 643772
Butenol,acetate
CID 10148991
Propenyl acetate
CID 53921527
z-Pentenyl acetate
CID 12480326

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl acetate?
The IUPAC name of buta-1,3-dienyl acetate (CID 15195) is buta-1,3-dienyl acetate.
What is the SMILES notation for buta-1,3-dienyl acetate?
The canonical SMILES for buta-1,3-dienyl acetate is C=CC=COC(C)=O.
What is the InChIKey of buta-1,3-dienyl acetate?
The InChIKey is NMQQBXHZBNUXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3.
What are the key properties of buta-1,3-dienyl acetate?
buta-1,3-dienyl 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-dienyl acetate is sourced from PubChem (CID 15195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).