(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane

C9H12O — CID 101161138

IUPAC(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane
SMILESC#CC1O[C@@H]1/C=C/CCC
InChIInChI=1S/C9H12O/c1-3-5-6-7-9-8(4-2)10-9/h2,6-9H,3,5H2,1H3/b7-6+/t8?,9-/m1/s1
InChIKeyMJMVAUVOXNOYQQ-VCWSHSSXSA-N
MW136.19 g/mol
LogP1.74
Rot. Bonds3

About (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane

(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane (PubChem CID 101161138) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane.

Molecular Properties

Compound Name(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane
PubChem CID101161138
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane
SMILESC#CC1O[C@@H]1/C=C/CCC
InChIInChI=1S/C9H12O/c1-3-5-6-7-9-8(4-2)10-9/h2,6-9H,3,5H2,1H3/b7-6+/t8?,9-/m1/s1
InChIKeyMJMVAUVOXNOYQQ-VCWSHSSXSA-N
XLogP1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-pent-1-enyl]oxirane?
The IUPAC name of (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane (CID 101161138) is (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane.
What is the SMILES notation for (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane?
The canonical SMILES for (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane is C#CC1O[C@@H]1/C=C/CCC.
What is the InChIKey of (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane?
The InChIKey is MJMVAUVOXNOYQQ-VCWSHSSXSA-N. The full InChI is InChI=1S/C9H12O/c1-3-5-6-7-9-8(4-2)10-9/h2,6-9H,3,5H2,1H3/b7-6+/t8?,9-/m1/s1.
What are the key properties of (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane?
(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane has a molecular weight of 136.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane is sourced from PubChem (CID 101161138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).