2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one

C13H18O2 — CID 54401263

IUPAC2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one
SMILESCC1=C(C=C2OCC2=O)C(C)(C)CCC1
InChIInChI=1S/C13H18O2/c1-9-5-4-6-13(2,3)10(9)7-12-11(14)8-15-12/h7H,4-6,8H2,1-3H3
InChIKeyVNPABXRKIQEZDJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.00
Rot. Bonds1

About 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one

2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one (PubChem CID 54401263) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one.

Molecular Properties

Compound Name2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one
PubChem CID54401263
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one
SMILESCC1=C(C=C2OCC2=O)C(C)(C)CCC1
InChIInChI=1S/C13H18O2/c1-9-5-4-6-13(2,3)10(9)7-12-11(14)8-15-12/h7H,4-6,8H2,1-3H3
InChIKeyVNPABXRKIQEZDJ-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one 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 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one?
The IUPAC name of 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one (CID 54401263) is 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one.
What is the SMILES notation for 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one?
The canonical SMILES for 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one is CC1=C(C=C2OCC2=O)C(C)(C)CCC1.
What is the InChIKey of 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one?
The InChIKey is VNPABXRKIQEZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-5-4-6-13(2,3)10(9)7-12-11(14)8-15-12/h7H,4-6,8H2,1-3H3.
What are the key properties of 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one?
2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one has a molecular weight of 206.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6,6-trimethylcyclohexen-1-yl)methylidene]oxetan-3-one is sourced from PubChem (CID 54401263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).