methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate

C12H20O4 — CID 20556558

IUPACmethyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate
SMILESCCCCCC1(CC(=O)OC)CCOC1=O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-12(9-10(13)15-2)7-8-16-11(12)14/h3-9H2,1-2H3
InChIKeyYSIYDEGZDSRCDO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate

methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate (PubChem CID 20556558) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate
PubChem CID20556558
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate
SMILESCCCCCC1(CC(=O)OC)CCOC1=O
InChIInChI=1S/C12H20O4/c1-3-4-5-6-12(9-10(13)15-2)7-8-16-11(12)14/h3-9H2,1-2H3
InChIKeyYSIYDEGZDSRCDO-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate?
The IUPAC name of methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate (CID 20556558) is methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate?
The canonical SMILES for methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate is CCCCCC1(CC(=O)OC)CCOC1=O.
What is the InChIKey of methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate?
The InChIKey is YSIYDEGZDSRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-4-5-6-12(9-10(13)15-2)7-8-16-11(12)14/h3-9H2,1-2H3.
What are the key properties of methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate?
methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-3-pentyloxolan-3-yl)acetate is sourced from PubChem (CID 20556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).