[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate

C9H14O4 — CID 18359389

IUPAC[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
SMILESC/C=C(\C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-6(2)9(12-7(3)10)13-8(4)11/h5,9H,1-4H3/b6-5+
InChIKeyGDVHRRAGZFBJEX-AATRIKPKSA-N
MW186.21 g/mol
LogP1.40
Rot. Bonds3

About [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate

[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate (PubChem CID 18359389) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
PubChem CID18359389
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate
SMILESC/C=C(\C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O4/c1-5-6(2)9(12-7(3)10)13-8(4)11/h5,9H,1-4H3/b6-5+
InChIKeyGDVHRRAGZFBJEX-AATRIKPKSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.40
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'}

Analyze [(E)-1-acetyloxy-2-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

[(1R)-1-[(Z)-but-2-en-2-yl]oxycarbonyloxyethyl] acetate
CID 173194613
ethenyl 2,2-diacetyloxyacetate
CID 88828479
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
[(2E)-3-methylocta-2,7-dien-4-yl] acetate
CID 11789853
methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate
CID 101370996
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
2-oxohex-4-en-3-yl acetate
CID 71362044
CID 87143951
CID 87143951
2,6-dimethylhepta-2,5-dien-4-yl acetate
CID 3085759
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
propan-2-yl acetate;hydrochloride
CID 87336432

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate (CID 18359389) is [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate is C/C=C(\C)C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate?
The InChIKey is GDVHRRAGZFBJEX-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(2)9(12-7(3)10)13-8(4)11/h5,9H,1-4H3/b6-5+.
What are the key properties of [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate?
[(E)-1-acetyloxy-2-methylbut-2-enyl] acetate has a molecular weight of 186.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-2-methylbut-2-enyl] acetate is sourced from PubChem (CID 18359389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).