(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane

C21H42O — CID 56936257

IUPAC(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane
SMILESCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C
InChIInChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
InChIKeyPJHDGXKZPWJTBM-LEWJYISDSA-N
MW310.57 g/mol
LogP7.28
Rot. Bonds16

About (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane

(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane (PubChem CID 56936257) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane
PubChem CID56936257
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane
SMILESCCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C
InChIInChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
InChIKeyPJHDGXKZPWJTBM-LEWJYISDSA-N
XLogP7.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.28
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane?
The IUPAC name of (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane (CID 56936257) is (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane.
What is the SMILES notation for (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane?
The canonical SMILES for (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane is CCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C.
What is the InChIKey of (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane?
The InChIKey is PJHDGXKZPWJTBM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane?
(2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane has a molecular weight of 310.57 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-dodecyl-3-(5-methylhexyl)oxirane is sourced from PubChem (CID 56936257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).