(1-acetyloxy-2-methylprop-2-enyl) acetate

C8H12O4 — CID 25305

IUPAC(1-acetyloxy-2-methylprop-2-enyl) acetate
SMILESC=C(C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3
InChIKeyQFXJBPCTHSTOPE-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.01
Rot. Bonds3

About (1-acetyloxy-2-methylprop-2-enyl) acetate

(1-acetyloxy-2-methylprop-2-enyl) acetate (PubChem CID 25305) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1-acetyloxy-2-methylprop-2-enyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-methylprop-2-enyl) acetate
PubChem CID25305
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1-acetyloxy-2-methylprop-2-enyl) acetate
SMILESC=C(C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3
InChIKeyQFXJBPCTHSTOPE-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-methylprop-2-enyl) acetate?
The IUPAC name of (1-acetyloxy-2-methylprop-2-enyl) acetate (CID 25305) is (1-acetyloxy-2-methylprop-2-enyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-methylprop-2-enyl) acetate?
The canonical SMILES for (1-acetyloxy-2-methylprop-2-enyl) acetate is C=C(C)C(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-2-methylprop-2-enyl) acetate?
The InChIKey is QFXJBPCTHSTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3.
What are the key properties of (1-acetyloxy-2-methylprop-2-enyl) acetate?
(1-acetyloxy-2-methylprop-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 (1-acetyloxy-2-methylprop-2-enyl) acetate is sourced from PubChem (CID 25305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).