2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate

C12H18O5 — CID 89068804

IUPAC2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCOC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C12H18O5/c1-8(2)10(4)12(15)17-6-5-16-11(14)7-9(3)13/h8H,4-7H2,1-3H3
InChIKeyLPOOSLPZZLSAMK-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds7

About 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate

2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate (PubChem CID 89068804) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate
PubChem CID89068804
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCOC(=O)CC(C)=O)C(C)C
InChIInChI=1S/C12H18O5/c1-8(2)10(4)12(15)17-6-5-16-11(14)7-9(3)13/h8H,4-7H2,1-3H3
InChIKeyLPOOSLPZZLSAMK-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate (CID 89068804) is 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCCOC(=O)CC(C)=O)C(C)C.
What is the InChIKey of 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate?
The InChIKey is LPOOSLPZZLSAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)10(4)12(15)17-6-5-16-11(14)7-9(3)13/h8H,4-7H2,1-3H3.
What are the key properties of 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate?
2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoyloxy)ethyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 89068804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).