1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol

C10H16O2 — CID 580380

IUPAC1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol
SMILESCC1(C)C=CC2OC2(C)C(O)C1
InChIInChI=1S/C10H16O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,7-8,11H,6H2,1-3H3
InChIKeyKLUVDVBQAXXGRD-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.49
Rot. Bonds

About 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol

1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol (PubChem CID 580380) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol.

Molecular Properties

Compound Name1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol
PubChem CID580380
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol
SMILESCC1(C)C=CC2OC2(C)C(O)C1
InChIInChI=1S/C10H16O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,7-8,11H,6H2,1-3H3
InChIKeyKLUVDVBQAXXGRD-UHFFFAOYSA-N
XLogP1.49
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.49
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 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol?
The IUPAC name of 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol (CID 580380) is 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol.
What is the SMILES notation for 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol?
The canonical SMILES for 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol is CC1(C)C=CC2OC2(C)C(O)C1.
What is the InChIKey of 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol?
The InChIKey is KLUVDVBQAXXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-4-8-10(3,12-8)7(11)6-9/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol?
1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol has a molecular weight of 168.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-ol is sourced from PubChem (CID 580380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).