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

C14H24O4 — CID 155531685

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-9-11(15)18-12-13(16)17-10-14(12,2)3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyJFRJDMPDZBYDIY-LBPRGKRZSA-N
MW256.34 g/mol
LogP2.84
Rot. Bonds7

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate (PubChem CID 155531685) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
PubChem CID155531685
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-9-11(15)18-12-13(16)17-10-14(12,2)3/h12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyJFRJDMPDZBYDIY-LBPRGKRZSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.84
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] octanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate (CID 155531685) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate?
The InChIKey is JFRJDMPDZBYDIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-7-8-9-11(15)18-12-13(16)17-10-14(12,2)3/h12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate has a molecular weight of 256.34 g/mol, XLogP of 2.84, 7 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] octanoate is sourced from PubChem (CID 155531685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).