(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol

C13H22O2 — CID 5363067

IUPAC(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol
SMILESCC(O)/C=C/C12OC1(C)CCCC2(C)C
InChIInChI=1S/C13H22O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9-10,14H,5,7-8H2,1-4H3/b9-6+
InChIKeyLMCSDSFJYOWGRV-RMKNXTFCSA-N
MW210.32 g/mol
LogP2.66
Rot. Bonds2

About (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol

(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol (PubChem CID 5363067) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol
PubChem CID5363067
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol
SMILESCC(O)/C=C/C12OC1(C)CCCC2(C)C
InChIInChI=1S/C13H22O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9-10,14H,5,7-8H2,1-4H3/b9-6+
InChIKeyLMCSDSFJYOWGRV-RMKNXTFCSA-N
XLogP2.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol (CID 5363067) is (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol is CC(O)/C=C/C12OC1(C)CCCC2(C)C.
What is the InChIKey of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol?
The InChIKey is LMCSDSFJYOWGRV-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9-10,14H,5,7-8H2,1-4H3/b9-6+.
What are the key properties of (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol?
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-ol is sourced from PubChem (CID 5363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).