methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate

C12H18O4 — CID 68553252

IUPACmethyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate
SMILESC=C(CCC1CC(C)(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8(10(13)15-4)5-6-9-7-12(2,3)11(14)16-9/h9H,1,5-7H2,2-4H3
InChIKeyDOMAKNRFUFHHCG-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate

methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate (PubChem CID 68553252) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate
PubChem CID68553252
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate
SMILESC=C(CCC1CC(C)(C)C(=O)O1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-8(10(13)15-4)5-6-9-7-12(2,3)11(14)16-9/h9H,1,5-7H2,2-4H3
InChIKeyDOMAKNRFUFHHCG-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 methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate?
The IUPAC name of methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate (CID 68553252) is methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate?
The canonical SMILES for methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate is C=C(CCC1CC(C)(C)C(=O)O1)C(=O)OC.
What is the InChIKey of methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate?
The InChIKey is DOMAKNRFUFHHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(10(13)15-4)5-6-9-7-12(2,3)11(14)16-9/h9H,1,5-7H2,2-4H3.
What are the key properties of methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate?
methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate 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 methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate is sourced from PubChem (CID 68553252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).