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

C10H16O — CID 15706766

IUPAC(2S,3S)-2-ethynyl-3-hexyloxirane
SMILESC#C[C@@H]1O[C@H]1CCCCCC
InChIInChI=1S/C10H16O/c1-3-5-6-7-8-10-9(4-2)11-10/h2,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyCRSGFRWWWZRLAS-UWVGGRQHSA-N
MW152.24 g/mol
LogP2.36
Rot. Bonds5

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

(2S,3S)-2-ethynyl-3-hexyloxirane (PubChem CID 15706766) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (2S,3S)-2-ethynyl-3-hexyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-ethynyl-3-hexyloxirane
PubChem CID15706766
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(2S,3S)-2-ethynyl-3-hexyloxirane
SMILESC#C[C@@H]1O[C@H]1CCCCCC
InChIInChI=1S/C10H16O/c1-3-5-6-7-8-10-9(4-2)11-10/h2,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1
InChIKeyCRSGFRWWWZRLAS-UWVGGRQHSA-N
XLogP2.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.36
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-hexyloxirane?
The IUPAC name of (2S,3S)-2-ethynyl-3-hexyloxirane (CID 15706766) is (2S,3S)-2-ethynyl-3-hexyloxirane.
What is the SMILES notation for (2S,3S)-2-ethynyl-3-hexyloxirane?
The canonical SMILES for (2S,3S)-2-ethynyl-3-hexyloxirane is C#C[C@@H]1O[C@H]1CCCCCC.
What is the InChIKey of (2S,3S)-2-ethynyl-3-hexyloxirane?
The InChIKey is CRSGFRWWWZRLAS-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16O/c1-3-5-6-7-8-10-9(4-2)11-10/h2,9-10H,3,5-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-ethynyl-3-hexyloxirane?
(2S,3S)-2-ethynyl-3-hexyloxirane has a molecular weight of 152.24 g/mol, XLogP of 2.36, 5 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-hexyloxirane is sourced from PubChem (CID 15706766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).