2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate

C12H18O4 — CID 20736049

IUPAC2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1OC(=O)CC1(C)C
InChIInChI=1S/C12H18O4/c1-8(2)11(14)15-6-5-9-12(3,4)7-10(13)16-9/h9H,1,5-7H2,2-4H3
InChIKeyIXIMVICTZPOLTM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate

2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate (PubChem CID 20736049) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
PubChem CID20736049
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1OC(=O)CC1(C)C
InChIInChI=1S/C12H18O4/c1-8(2)11(14)15-6-5-9-12(3,4)7-10(13)16-9/h9H,1,5-7H2,2-4H3
InChIKeyIXIMVICTZPOLTM-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate (CID 20736049) is 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1OC(=O)CC1(C)C.
What is the InChIKey of 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is IXIMVICTZPOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)11(14)15-6-5-9-12(3,4)7-10(13)16-9/h9H,1,5-7H2,2-4H3.
What are the key properties of 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate?
2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20736049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).