acetyl 4-acetyloxy-2-methylidenebutanoate

C9H12O5 — CID 122553711

IUPACacetyl 4-acetyloxy-2-methylidenebutanoate
SMILESC=C(CCOC(C)=O)C(=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(4-5-13-7(2)10)9(12)14-8(3)11/h1,4-5H2,2-3H3
InChIKeyUEMMBFKOZJXOGT-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.59
Rot. Bonds4

About acetyl 4-acetyloxy-2-methylidenebutanoate

acetyl 4-acetyloxy-2-methylidenebutanoate (PubChem CID 122553711) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is acetyl 4-acetyloxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameacetyl 4-acetyloxy-2-methylidenebutanoate
PubChem CID122553711
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Nameacetyl 4-acetyloxy-2-methylidenebutanoate
SMILESC=C(CCOC(C)=O)C(=O)OC(C)=O
InChIInChI=1S/C9H12O5/c1-6(4-5-13-7(2)10)9(12)14-8(3)11/h1,4-5H2,2-3H3
InChIKeyUEMMBFKOZJXOGT-UHFFFAOYSA-N
XLogP0.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-oxopropyl) acetate
CID 19981550
(3-chloro-4-methylpent-3-enyl) acetate
CID 142889748
3-acetamidobut-3-enyl acetate
CID 130179468
3-(trimethylsilylmethyl)but-3-enyl acetate
CID 12841797
(3-acetamido-3-oxopropyl) acetate
CID 20757985
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
2-(2-prop-1-en-2-yloxyethoxy)ethyl acetate
CID 161380709
(3-acetyl-4-methylpent-3-enyl) acetate
CID 140995275
alumane;diacetyl oxalate
CID 173325871

Frequently Asked Questions

What is the IUPAC name of acetyl 4-acetyloxy-2-methylidenebutanoate?
The IUPAC name of acetyl 4-acetyloxy-2-methylidenebutanoate (CID 122553711) is acetyl 4-acetyloxy-2-methylidenebutanoate.
What is the SMILES notation for acetyl 4-acetyloxy-2-methylidenebutanoate?
The canonical SMILES for acetyl 4-acetyloxy-2-methylidenebutanoate is C=C(CCOC(C)=O)C(=O)OC(C)=O.
What is the InChIKey of acetyl 4-acetyloxy-2-methylidenebutanoate?
The InChIKey is UEMMBFKOZJXOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(4-5-13-7(2)10)9(12)14-8(3)11/h1,4-5H2,2-3H3.
What are the key properties of acetyl 4-acetyloxy-2-methylidenebutanoate?
acetyl 4-acetyloxy-2-methylidenebutanoate has a molecular weight of 200.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-acetyloxy-2-methylidenebutanoate is sourced from PubChem (CID 122553711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).