[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane

C13H24O — CID 11127223

IUPAC[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane
SMILES[2H]/C(=C/C(C)(C)C)OCC1CCCCC1
InChIInChI=1S/C13H24O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3/b10-9-/i10D
InChIKeyUQCGSBSFRLUNEU-RMGXJPTNSA-N
MW197.34 g/mol
LogP4.14
Rot. Bonds3

About [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane

[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane (PubChem CID 11127223) has the molecular formula C13H24O and a molecular weight of 197.34 g/mol. Its IUPAC name is [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane.

Molecular Properties

Compound Name[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane
PubChem CID11127223
Molecular FormulaC13H24O
Molecular Weight197.34 g/mol
Exact Mass197.19
IUPAC Name[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane
SMILES[2H]/C(=C/C(C)(C)C)OCC1CCCCC1
InChIInChI=1S/C13H24O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3/b10-9-/i10D
InChIKeyUQCGSBSFRLUNEU-RMGXJPTNSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane 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 [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane?
The IUPAC name of [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane (CID 11127223) is [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane.
What is the SMILES notation for [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane?
The canonical SMILES for [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane is [2H]/C(=C/C(C)(C)C)OCC1CCCCC1.
What is the InChIKey of [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane?
The InChIKey is UQCGSBSFRLUNEU-RMGXJPTNSA-N. The full InChI is InChI=1S/C13H24O/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12/h9-10,12H,4-8,11H2,1-3H3/b10-9-/i10D.
What are the key properties of [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane?
[(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane has a molecular weight of 197.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-deuterio-3,3-dimethylbut-1-enoxy]methylcyclohexane is sourced from PubChem (CID 11127223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).