(1,1-diacetyloxy-3-methylbut-2-enyl) acetate

C11H16O6 — CID 88667204

IUPAC(1,1-diacetyloxy-3-methylbut-2-enyl) acetate
SMILESCC(=O)OC(C=C(C)C)(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-7(2)6-11(15-8(3)12,16-9(4)13)17-10(5)14/h6H,1-5H3
InChIKeyHIZSFGUYMRWXMM-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.30
Rot. Bonds4

About (1,1-diacetyloxy-3-methylbut-2-enyl) acetate

(1,1-diacetyloxy-3-methylbut-2-enyl) acetate (PubChem CID 88667204) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is (1,1-diacetyloxy-3-methylbut-2-enyl) acetate.

Molecular Properties

Compound Name(1,1-diacetyloxy-3-methylbut-2-enyl) acetate
PubChem CID88667204
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name(1,1-diacetyloxy-3-methylbut-2-enyl) acetate
SMILESCC(=O)OC(C=C(C)C)(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-7(2)6-11(15-8(3)12,16-9(4)13)17-10(5)14/h6H,1-5H3
InChIKeyHIZSFGUYMRWXMM-UHFFFAOYSA-N
XLogP1.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,1-diacetyloxy-3-methylbut-2-enyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
tert-butyl acetate
CID 159704758
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
[diacetyloxy(triacetyloxymethoxy)methyl] acetate
CID 154211152
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
CID 87138094
CID 87138094
CID 87608976
CID 87608976
1,1-diaminoethyl acetate
CID 87732493
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
(3-fluoro-2-methylbutan-2-yl) acetate
CID 153406673
[(E)-2-methylpent-3-en-2-yl] acetate
CID 177097453

Frequently Asked Questions

What is the IUPAC name of (1,1-diacetyloxy-3-methylbut-2-enyl) acetate?
The IUPAC name of (1,1-diacetyloxy-3-methylbut-2-enyl) acetate (CID 88667204) is (1,1-diacetyloxy-3-methylbut-2-enyl) acetate.
What is the SMILES notation for (1,1-diacetyloxy-3-methylbut-2-enyl) acetate?
The canonical SMILES for (1,1-diacetyloxy-3-methylbut-2-enyl) acetate is CC(=O)OC(C=C(C)C)(OC(C)=O)OC(C)=O.
What is the InChIKey of (1,1-diacetyloxy-3-methylbut-2-enyl) acetate?
The InChIKey is HIZSFGUYMRWXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(2)6-11(15-8(3)12,16-9(4)13)17-10(5)14/h6H,1-5H3.
What are the key properties of (1,1-diacetyloxy-3-methylbut-2-enyl) acetate?
(1,1-diacetyloxy-3-methylbut-2-enyl) acetate has a molecular weight of 244.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-diacetyloxy-3-methylbut-2-enyl) acetate is sourced from PubChem (CID 88667204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).