(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate

C10H14O5 — CID 57060832

IUPAC(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(OC(C)=O)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(2)10(13)14-5-9(7(3)11)15-8(4)12/h9H,1,5H2,2-4H3
InChIKeyLDBJSQSEKLEKMN-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds5

About (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate

(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate (PubChem CID 57060832) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate
PubChem CID57060832
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(OC(C)=O)C(C)=O
InChIInChI=1S/C10H14O5/c1-6(2)10(13)14-5-9(7(3)11)15-8(4)12/h9H,1,5H2,2-4H3
InChIKeyLDBJSQSEKLEKMN-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate?
The IUPAC name of (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate (CID 57060832) is (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(OC(C)=O)C(C)=O.
What is the InChIKey of (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate?
The InChIKey is LDBJSQSEKLEKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(2)10(13)14-5-9(7(3)11)15-8(4)12/h9H,1,5H2,2-4H3.
What are the key properties of (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate?
(2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-oxobutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 57060832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).