(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

C12H20O — CID 89276648

IUPAC(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H20O/c1-5-8-9-6-7-10(13-9)11(8)12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyQYANCHOJWKNDOS-VHSXEESVSA-N
MW180.29 g/mol
LogP3.30
Rot. Bonds1

About (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 89276648) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID89276648
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H20O/c1-5-8-9-6-7-10(13-9)11(8)12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1
InChIKeyQYANCHOJWKNDOS-VHSXEESVSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 89276648) is (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene is CCC1=C(C(C)(C)C)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is QYANCHOJWKNDOS-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O/c1-5-8-9-6-7-10(13-9)11(8)12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-tert-butyl-3-ethyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 89276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).