[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate

C12H18O4 — CID 147439898

IUPAC[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CC(C)C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-7(2)5-9-6-10(16-12(9)14)15-11(13)8(3)4/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyDWAFEBDJTIBCSR-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.04
Rot. Bonds4

About [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate

[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate (PubChem CID 147439898) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate
PubChem CID147439898
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(CC(C)C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-7(2)5-9-6-10(16-12(9)14)15-11(13)8(3)4/h7,9-10H,3,5-6H2,1-2,4H3
InChIKeyDWAFEBDJTIBCSR-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
CID 11129378
ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
CID 10633919
ethyl 2-methylidene-4-[(3R,5S)-5-propoxyoxolan-3-yl]butanoate
CID 10634833
[2,5-Dimethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
CID 22990414
(4-Butyl-3-methyloxolan-2-yl) 2-methylprop-2-enoate
CID 68257444
1-(2-Methylprop-2-enoyloxy)ethyl 2-methyl-4-(2-methylprop-2-enoyloxy)pentanoate
CID 89654473
(4-Ethyl-5-oxooxolan-2-yl) 2-methylprop-2-enoate
CID 90911163
[2-Ethyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
CID 121395502
[2-Ethyl-4-methyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
CID 140045541
1-[1-(2-Ethylhexoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 140385780
[2-Methyl-1-(2-methylprop-2-enoyloxy)hexyl] 2-methylprop-2-enoate
CID 140570663
(2-Propan-2-yloxolan-2-yl) 2-methylprop-2-enoate
CID 141413968

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate (CID 147439898) is [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(CC(C)C)C(=O)O1.
What is the InChIKey of [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate?
The InChIKey is DWAFEBDJTIBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)5-9-6-10(16-12(9)14)15-11(13)8(3)4/h7,9-10H,3,5-6H2,1-2,4H3.
What are the key properties of [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate?
[4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 147439898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).