(2R,3S)-2-dodecyl-3-ethenyloxirane

C16H30O — CID 11736566

IUPAC(2R,3S)-2-dodecyl-3-ethenyloxirane
SMILESC=C[C@@H]1O[C@@H]1CCCCCCCCCCCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(4-2)17-16/h4,15-16H,2-3,5-14H2,1H3/t15-,16+/m0/s1
InChIKeyBUHPSWFXZDASGL-JKSUJKDBSA-N
MW238.41 g/mol
LogP5.25
Rot. Bonds12

About (2R,3S)-2-dodecyl-3-ethenyloxirane

(2R,3S)-2-dodecyl-3-ethenyloxirane (PubChem CID 11736566) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is (2R,3S)-2-dodecyl-3-ethenyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-dodecyl-3-ethenyloxirane
PubChem CID11736566
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name(2R,3S)-2-dodecyl-3-ethenyloxirane
SMILESC=C[C@@H]1O[C@@H]1CCCCCCCCCCCC
InChIInChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(4-2)17-16/h4,15-16H,2-3,5-14H2,1H3/t15-,16+/m0/s1
InChIKeyBUHPSWFXZDASGL-JKSUJKDBSA-N
XLogP5.25
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.25
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

9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
trans-11S,12S-Epoxy-6Z,9Z-heneicosadiene
CID 10494907
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
(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
(9S,10R)-9,10-Epoxy-3Z,6Z-heneicosadiene
CID 5367479
9S,10R-Epoxy-3Z,6Z-heneicosadiene
CID 12799834
trans-4S,5S-Epoxy-6Z,9Z-nonadecadiene
CID 11022252

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-dodecyl-3-ethenyloxirane?
The IUPAC name of (2R,3S)-2-dodecyl-3-ethenyloxirane (CID 11736566) is (2R,3S)-2-dodecyl-3-ethenyloxirane.
What is the SMILES notation for (2R,3S)-2-dodecyl-3-ethenyloxirane?
The canonical SMILES for (2R,3S)-2-dodecyl-3-ethenyloxirane is C=C[C@@H]1O[C@@H]1CCCCCCCCCCCC.
What is the InChIKey of (2R,3S)-2-dodecyl-3-ethenyloxirane?
The InChIKey is BUHPSWFXZDASGL-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H30O/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(4-2)17-16/h4,15-16H,2-3,5-14H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-dodecyl-3-ethenyloxirane?
(2R,3S)-2-dodecyl-3-ethenyloxirane has a molecular weight of 238.41 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-dodecyl-3-ethenyloxirane is sourced from PubChem (CID 11736566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).