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

C18H33O3- — CID 25202651

IUPAC8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
SMILESCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1
InChIKeyIMYZYCNQZDBZBQ-DLBZAZTESA-M
MW297.46 g/mol
LogP3.98
Rot. Bonds15

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

8-[(2R,3S)-3-octyloxiran-2-yl]octanoate (PubChem CID 25202651) has the molecular formula C18H33O3- and a molecular weight of 297.46 g/mol. Its IUPAC name is 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate.

Molecular Properties

Compound Name8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
PubChem CID25202651
Molecular FormulaC18H33O3-
Molecular Weight297.46 g/mol
Exact Mass297.24
IUPAC Name8-[(2R,3S)-3-octyloxiran-2-yl]octanoate
SMILESCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1
InChIKeyIMYZYCNQZDBZBQ-DLBZAZTESA-M
XLogP3.98
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.98
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 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate?
The IUPAC name of 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate (CID 25202651) is 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate.
What is the SMILES notation for 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate?
The canonical SMILES for 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate is CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-].
What is the InChIKey of 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate?
The InChIKey is IMYZYCNQZDBZBQ-DLBZAZTESA-M. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1.
What are the key properties of 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate?
8-[(2R,3S)-3-octyloxiran-2-yl]octanoate has a molecular weight of 297.46 g/mol, XLogP of 3.98, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3S)-3-octyloxiran-2-yl]octanoate is sourced from PubChem (CID 25202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).