methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate

C19H36O3 — CID 11001473

IUPACmethyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate
SMILESCCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCAMHHLOGFDZBBG-MSOLQXFVSA-N
MW312.49 g/mol
LogP5.41
Rot. Bonds15

About methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate

methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate (PubChem CID 11001473) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate
PubChem CID11001473
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Namemethyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate
SMILESCCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyCAMHHLOGFDZBBG-MSOLQXFVSA-N
XLogP5.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.41
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 methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate (CID 11001473) is methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate is CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate?
The InChIKey is CAMHHLOGFDZBBG-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate?
methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate has a molecular weight of 312.49 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2S,3R)-3-octyloxiran-2-yl]octanoate is sourced from PubChem (CID 11001473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).