(2S,3S)-2-ethynyl-3-tridecyloxirane

C17H30O — CID 11807096

IUPAC(2S,3S)-2-ethynyl-3-tridecyloxirane
SMILESC#C[C@@H]1O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h2,16-17H,3,5-15H2,1H3/t16-,17-/m0/s1
InChIKeyKMOHCNVISMQYGY-IRXDYDNUSA-N
MW250.43 g/mol
LogP5.09
Rot. Bonds12

About (2S,3S)-2-ethynyl-3-tridecyloxirane

(2S,3S)-2-ethynyl-3-tridecyloxirane (PubChem CID 11807096) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,3S)-2-ethynyl-3-tridecyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-ethynyl-3-tridecyloxirane
PubChem CID11807096
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2S,3S)-2-ethynyl-3-tridecyloxirane
SMILESC#C[C@@H]1O[C@H]1CCCCCCCCCCCCC
InChIInChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h2,16-17H,3,5-15H2,1H3/t16-,17-/m0/s1
InChIKeyKMOHCNVISMQYGY-IRXDYDNUSA-N
XLogP5.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethynyl-3-tridecyloxirane?
The IUPAC name of (2S,3S)-2-ethynyl-3-tridecyloxirane (CID 11807096) is (2S,3S)-2-ethynyl-3-tridecyloxirane.
What is the SMILES notation for (2S,3S)-2-ethynyl-3-tridecyloxirane?
The canonical SMILES for (2S,3S)-2-ethynyl-3-tridecyloxirane is C#C[C@@H]1O[C@H]1CCCCCCCCCCCCC.
What is the InChIKey of (2S,3S)-2-ethynyl-3-tridecyloxirane?
The InChIKey is KMOHCNVISMQYGY-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-16(4-2)18-17/h2,16-17H,3,5-15H2,1H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-ethynyl-3-tridecyloxirane?
(2S,3S)-2-ethynyl-3-tridecyloxirane has a molecular weight of 250.43 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethynyl-3-tridecyloxirane is sourced from PubChem (CID 11807096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).