propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate

C13H24O3 — CID 10977244

IUPACpropan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate
SMILESCCCCCC(CC(=O)OC(C)C)[C@H]1CO1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11(12-9-15-12)8-13(14)16-10(2)3/h10-12H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyNHMUFEBYGRBHTF-PIJUOVFKSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds8

About propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate

propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate (PubChem CID 10977244) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate
PubChem CID10977244
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namepropan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate
SMILESCCCCCC(CC(=O)OC(C)C)[C@H]1CO1
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11(12-9-15-12)8-13(14)16-10(2)3/h10-12H,4-9H2,1-3H3/t11?,12-/m1/s1
InChIKeyNHMUFEBYGRBHTF-PIJUOVFKSA-N
XLogP2.92
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate?
The IUPAC name of propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate (CID 10977244) is propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate.
What is the SMILES notation for propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate?
The canonical SMILES for propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate is CCCCCC(CC(=O)OC(C)C)[C@H]1CO1.
What is the InChIKey of propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate?
The InChIKey is NHMUFEBYGRBHTF-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-11(12-9-15-12)8-13(14)16-10(2)3/h10-12H,4-9H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate?
propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate has a molecular weight of 228.33 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-[(2S)-oxiran-2-yl]octanoate is sourced from PubChem (CID 10977244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).