1-acetyloxybut-1-enyl acetate

C8H12O4 — CID 18688720

IUPAC1-acetyloxybut-1-enyl acetate
SMILESCCC=C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h5H,4H2,1-3H3
InChIKeyLMNKSQUFMGNXAW-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.36
Rot. Bonds3

About 1-acetyloxybut-1-enyl acetate

1-acetyloxybut-1-enyl acetate (PubChem CID 18688720) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-acetyloxybut-1-enyl acetate.

Molecular Properties

Compound Name1-acetyloxybut-1-enyl acetate
PubChem CID18688720
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-acetyloxybut-1-enyl acetate
SMILESCCC=C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h5H,4H2,1-3H3
InChIKeyLMNKSQUFMGNXAW-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-pent-2-en-2-yl] acetate
CID 12958660
1-methoxybut-1-enyl 2-methylprop-2-enoate
CID 141327866
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
[(E)-1-methoxyprop-1-enyl] acetate
CID 22242401
(1-acetyloxy-2-aminoethenyl) acetate
CID 175381155
acetyl pent-2-enoate
CID 139664955
2-methylpent-2-enamide
CID 66895957
[(E)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-[(Z)-1-hydroxybut-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enoxy]but-1-enyl] 2,2-dimethylbutanoate
CID 140779023
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
acetic acid;azane;(E)-hex-3-en-3-ol
CID 173148729
acetyl propanoate;cobalt
CID 88660334

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxybut-1-enyl acetate?
The IUPAC name of 1-acetyloxybut-1-enyl acetate (CID 18688720) is 1-acetyloxybut-1-enyl acetate.
What is the SMILES notation for 1-acetyloxybut-1-enyl acetate?
The canonical SMILES for 1-acetyloxybut-1-enyl acetate is CCC=C(OC(C)=O)OC(C)=O.
What is the InChIKey of 1-acetyloxybut-1-enyl acetate?
The InChIKey is LMNKSQUFMGNXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h5H,4H2,1-3H3.
What are the key properties of 1-acetyloxybut-1-enyl acetate?
1-acetyloxybut-1-enyl acetate has a molecular weight of 172.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxybut-1-enyl acetate is sourced from PubChem (CID 18688720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).