(3R)-2-ethynyl-3-pentyloxirane

C9H14O — CID 101161131

IUPAC(3R)-2-ethynyl-3-pentyloxirane
SMILESC#CC1O[C@@H]1CCCCC
InChIInChI=1S/C9H14O/c1-3-5-6-7-9-8(4-2)10-9/h2,8-9H,3,5-7H2,1H3/t8?,9-/m1/s1
InChIKeyOPQDDSIQEQTGEG-YGPZHTELSA-N
MW138.21 g/mol
LogP1.97
Rot. Bonds4

About (3R)-2-ethynyl-3-pentyloxirane

(3R)-2-ethynyl-3-pentyloxirane (PubChem CID 101161131) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3R)-2-ethynyl-3-pentyloxirane.

Molecular Properties

Compound Name(3R)-2-ethynyl-3-pentyloxirane
PubChem CID101161131
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3R)-2-ethynyl-3-pentyloxirane
SMILESC#CC1O[C@@H]1CCCCC
InChIInChI=1S/C9H14O/c1-3-5-6-7-9-8(4-2)10-9/h2,8-9H,3,5-7H2,1H3/t8?,9-/m1/s1
InChIKeyOPQDDSIQEQTGEG-YGPZHTELSA-N
XLogP1.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.97
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 (3R)-2-ethynyl-3-pentyloxirane?
The IUPAC name of (3R)-2-ethynyl-3-pentyloxirane (CID 101161131) is (3R)-2-ethynyl-3-pentyloxirane.
What is the SMILES notation for (3R)-2-ethynyl-3-pentyloxirane?
The canonical SMILES for (3R)-2-ethynyl-3-pentyloxirane is C#CC1O[C@@H]1CCCCC.
What is the InChIKey of (3R)-2-ethynyl-3-pentyloxirane?
The InChIKey is OPQDDSIQEQTGEG-YGPZHTELSA-N. The full InChI is InChI=1S/C9H14O/c1-3-5-6-7-9-8(4-2)10-9/h2,8-9H,3,5-7H2,1H3/t8?,9-/m1/s1.
What are the key properties of (3R)-2-ethynyl-3-pentyloxirane?
(3R)-2-ethynyl-3-pentyloxirane has a molecular weight of 138.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethynyl-3-pentyloxirane is sourced from PubChem (CID 101161131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).