1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate

C12H18O5 — CID 23370738

IUPAC1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-5-10(7-16-12(15)8(2)3)17-11(14)6-9(4)13/h10H,2,5-7H2,1,3-4H3
InChIKeyCPWPSURCBKTNJX-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds7

About 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate

1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate (PubChem CID 23370738) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
PubChem CID23370738
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
SMILESC=C(C)C(=O)OCC(CC)OC(=O)CC(C)=O
InChIInChI=1S/C12H18O5/c1-5-10(7-16-12(15)8(2)3)17-11(14)6-9(4)13/h10H,2,5-7H2,1,3-4H3
InChIKeyCPWPSURCBKTNJX-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
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'}

Analyze 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate 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-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
2-dimethylsilyloxybutyl 2-methylprop-2-enoate
CID 123902003
2-(2-methylprop-2-enoxy)butyl 2-methylprop-2-enoate
CID 153321870
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
2-(2-fluoroprop-2-enoyloxy)butyl 2-fluoroprop-2-enoate
CID 89060077
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
2-[2-[3-[2-[1-(2-methylprop-2-enoyloxy)butan-2-yloxycarbonylamino]propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl 2-methylprop-2-enoate
CID 122597647

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate (CID 23370738) is 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate is C=C(C)C(=O)OCC(CC)OC(=O)CC(C)=O.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate?
The InChIKey is CPWPSURCBKTNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-10(7-16-12(15)8(2)3)17-11(14)6-9(4)13/h10H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate?
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate is sourced from PubChem (CID 23370738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).