4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane

C15H22O — CID 5369926

IUPAC4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane
SMILESC=C(C)/C=C/C12OC1(C)CC(C)(C)C1CC12
InChIInChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+
InChIKeyJEWBTTPLZBTNTA-VOTSOKGWSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds2

About 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane

4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane (PubChem CID 5369926) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane
PubChem CID5369926
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane
SMILESC=C(C)/C=C/C12OC1(C)CC(C)(C)C1CC12
InChIInChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+
InChIKeyJEWBTTPLZBTNTA-VOTSOKGWSA-N
XLogP3.71
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane?
The IUPAC name of 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane (CID 5369926) is 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane?
The canonical SMILES for 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane is C=C(C)/C=C/C12OC1(C)CC(C)(C)C1CC12.
What is the InChIKey of 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane?
The InChIKey is JEWBTTPLZBTNTA-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+.
What are the key properties of 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane?
4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane has a molecular weight of 218.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]-3-oxatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 5369926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).