(2S,3S)-2,3-dioctyloxirane

C18H36O — CID 71399050

IUPAC(2S,3S)-2,3-dioctyloxirane
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWAEWJBWJSRGWFY-ROUUACIJSA-N
MW268.48 g/mol
LogP6.26
Rot. Bonds14

About (2S,3S)-2,3-dioctyloxirane

(2S,3S)-2,3-dioctyloxirane (PubChem CID 71399050) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is (2S,3S)-2,3-dioctyloxirane.

Molecular Properties

Compound Name(2S,3S)-2,3-dioctyloxirane
PubChem CID71399050
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Name(2S,3S)-2,3-dioctyloxirane
SMILESCCCCCCCC[C@@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C18H36O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWAEWJBWJSRGWFY-ROUUACIJSA-N
XLogP6.26
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
2-ethyl-3-henicosyloxirane
CID 20501424
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
(2R,3R)-2-(iodomethyl)-3-undecyloxirane
CID 10980657
4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
(2S,3R)-2-(bromomethyl)-3-pentyloxirane
CID 102212673
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dioctyloxirane?
The IUPAC name of (2S,3S)-2,3-dioctyloxirane (CID 71399050) is (2S,3S)-2,3-dioctyloxirane.
What is the SMILES notation for (2S,3S)-2,3-dioctyloxirane?
The canonical SMILES for (2S,3S)-2,3-dioctyloxirane is CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC.
What is the InChIKey of (2S,3S)-2,3-dioctyloxirane?
The InChIKey is WAEWJBWJSRGWFY-ROUUACIJSA-N. The full InChI is InChI=1S/C18H36O/c1-3-5-7-9-11-13-15-17-18(19-17)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2,3-dioctyloxirane?
(2S,3S)-2,3-dioctyloxirane has a molecular weight of 268.48 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dioctyloxirane is sourced from PubChem (CID 71399050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).