[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate

C12H20O4 — CID 155558838

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-9(13)16-10-11(14)15-8-12(10,2)3/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyKMUPLCQRANOPEF-JTQLQIEISA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds5

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate (PubChem CID 155558838) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
PubChem CID155558838
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H20O4/c1-4-5-6-7-9(13)16-10-11(14)15-8-12(10,2)3/h10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyKMUPLCQRANOPEF-JTQLQIEISA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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 [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate (CID 155558838) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate?
The InChIKey is KMUPLCQRANOPEF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-9(13)16-10-11(14)15-8-12(10,2)3/h10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate is sourced from PubChem (CID 155558838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).