methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate

C8H12O4 — CID 15117541

IUPACmethyl 4,4-dimethyl-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)4-5(6(9)11-3)12-7(8)10/h5H,4H2,1-3H3
InChIKeyACVIXKSEGQVRTI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds1

About methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate

methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate (PubChem CID 15117541) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-5-oxooxolane-2-carboxylate
PubChem CID15117541
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 4,4-dimethyl-5-oxooxolane-2-carboxylate
SMILESCOC(=O)C1CC(C)(C)C(=O)O1
InChIInChI=1S/C8H12O4/c1-8(2)4-5(6(9)11-3)12-7(8)10/h5H,4H2,1-3H3
InChIKeyACVIXKSEGQVRTI-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate (CID 15117541) is methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate is COC(=O)C1CC(C)(C)C(=O)O1.
What is the InChIKey of methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate?
The InChIKey is ACVIXKSEGQVRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)4-5(6(9)11-3)12-7(8)10/h5H,4H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate?
methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 15117541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).