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

C12H22O — CID 12669131

IUPAC(2S,3R)-2-ethenyl-3-octyloxirane
SMILESC=C[C@@H]1O[C@@H]1CCCCCCCC
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyAYJGCLSPYHBBDH-NWDGAFQWSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds8

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

(2S,3R)-2-ethenyl-3-octyloxirane (PubChem CID 12669131) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (2S,3R)-2-ethenyl-3-octyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-ethenyl-3-octyloxirane
PubChem CID12669131
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(2S,3R)-2-ethenyl-3-octyloxirane
SMILESC=C[C@@H]1O[C@@H]1CCCCCCCC
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyAYJGCLSPYHBBDH-NWDGAFQWSA-N
XLogP3.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7-Octenyl)oxirane
CID 543758
(R)-(+)-1,2-Epoxy-9-decene
CID 7018005
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
2-Dodec-11-enyloxirane
CID 5743593
(2R,3R)-2-dec-9-enyl-3-pentyloxirane
CID 162959353
2-hept-6-enyl-3-[(2Z,5E)-octa-2,5-dienyl]oxirane
CID 177644771
(2R,3R)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 162921617
(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 163185194
(2R,3R)-2-hex-5-enyl-3-[(1E,7E)-nona-1,7-dien-3,5-diynyl]oxirane
CID 163189087
1-Nonen-3-ol, methyl ether
CID 12563924
4-Methoxy dec-1-ene
CID 11829889
3-Methoxyoct-1-ene
CID 20320211

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethenyl-3-octyloxirane?
The IUPAC name of (2S,3R)-2-ethenyl-3-octyloxirane (CID 12669131) is (2S,3R)-2-ethenyl-3-octyloxirane.
What is the SMILES notation for (2S,3R)-2-ethenyl-3-octyloxirane?
The canonical SMILES for (2S,3R)-2-ethenyl-3-octyloxirane is C=C[C@@H]1O[C@@H]1CCCCCCCC.
What is the InChIKey of (2S,3R)-2-ethenyl-3-octyloxirane?
The InChIKey is AYJGCLSPYHBBDH-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12-11(4-2)13-12/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-2-ethenyl-3-octyloxirane?
(2S,3R)-2-ethenyl-3-octyloxirane has a molecular weight of 182.31 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethenyl-3-octyloxirane is sourced from PubChem (CID 12669131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).