(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

C12H16O2 — CID 102038469

IUPAC(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC#CCO[C@@]1(CC)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H16O2/c1-3-5-8-13-12(4-2)9-10-6-7-11(12)14-10/h6-7,10-11H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKERTULFEKTTYEC-WOPDTQHZSA-N
MW192.26 g/mol
LogP1.90
Rot. Bonds3

About (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 102038469) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID102038469
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC#CCO[C@@]1(CC)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H16O2/c1-3-5-8-13-12(4-2)9-10-6-7-11(12)14-10/h6-7,10-11H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKERTULFEKTTYEC-WOPDTQHZSA-N
XLogP1.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 102038469) is (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene is CC#CCO[C@@]1(CC)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is KERTULFEKTTYEC-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-8-13-12(4-2)9-10-6-7-11(12)14-10/h6-7,10-11H,4,8-9H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 192.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-but-2-ynoxy-5-ethyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102038469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).