[(Z)-1-acetyloxybut-2-enyl] acetate

C8H12O4 — CID 5363431

IUPAC[(Z)-1-acetyloxybut-2-enyl] acetate
SMILESC/C=C\C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3/b5-4-
InChIKeyYSKRCULMSHXOLA-PLNGDYQASA-N
MW172.18 g/mol
LogP1.01
Rot. Bonds3

About [(Z)-1-acetyloxybut-2-enyl] acetate

[(Z)-1-acetyloxybut-2-enyl] acetate (PubChem CID 5363431) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(Z)-1-acetyloxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-1-acetyloxybut-2-enyl] acetate
PubChem CID5363431
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(Z)-1-acetyloxybut-2-enyl] acetate
SMILESC/C=C\C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3/b5-4-
InChIKeyYSKRCULMSHXOLA-PLNGDYQASA-N
XLogP1.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-acetyloxy-3-silylprop-2-enyl) acetate
CID 154089356
(1-acetyloxy-4-oxopent-2-enyl) acetate
CID 173409185
2-oxohex-4-en-3-yl acetate
CID 71362044
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
CID 73414399
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
CID 18359389
[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate
CID 101109027
[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
CID 88701482

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-acetyloxybut-2-enyl] acetate?
The IUPAC name of [(Z)-1-acetyloxybut-2-enyl] acetate (CID 5363431) is [(Z)-1-acetyloxybut-2-enyl] acetate.
What is the SMILES notation for [(Z)-1-acetyloxybut-2-enyl] acetate?
The canonical SMILES for [(Z)-1-acetyloxybut-2-enyl] acetate is C/C=C\C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(Z)-1-acetyloxybut-2-enyl] acetate?
The InChIKey is YSKRCULMSHXOLA-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3/b5-4-.
What are the key properties of [(Z)-1-acetyloxybut-2-enyl] acetate?
[(Z)-1-acetyloxybut-2-enyl] acetate has a molecular weight of 172.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-acetyloxybut-2-enyl] acetate is sourced from PubChem (CID 5363431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).