(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane

C13H26O2 — CID 71399049

IUPAC(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane
SMILESCCCCCCCC[C@H]1O[C@H]1CCOC
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-12-13(15-12)10-11-14-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyIKWJXDIBNHMCNQ-OLZOCXBDSA-N
MW214.35 g/mol
LogP3.54
Rot. Bonds10

About (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane

(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane (PubChem CID 71399049) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane
PubChem CID71399049
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane
SMILESCCCCCCCC[C@H]1O[C@H]1CCOC
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-12-13(15-12)10-11-14-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyIKWJXDIBNHMCNQ-OLZOCXBDSA-N
XLogP3.54
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3S)-2,3-dioctyloxirane
CID 71399050
(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-(methoxymethyl)-3-pentyloxirane
CID 18795099
2-ethyl-3-henicosyloxirane
CID 20501424
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114
2-butyl-3-[2-[2-(3-butyloxiran-2-yl)ethoxy]ethyl]oxirane
CID 56989250
(2R,3S)-2-(methoxymethoxymethyl)-3-pentyloxirane
CID 14928829
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane?
The IUPAC name of (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane (CID 71399049) is (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane.
What is the SMILES notation for (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane?
The canonical SMILES for (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane is CCCCCCCC[C@H]1O[C@H]1CCOC.
What is the InChIKey of (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane?
The InChIKey is IKWJXDIBNHMCNQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-12-13(15-12)10-11-14-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane?
(2S,3R)-2-(2-methoxyethyl)-3-octyloxirane has a molecular weight of 214.35 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-methoxyethyl)-3-octyloxirane is sourced from PubChem (CID 71399049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).