trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane

C14H28O — CID 177285058

IUPACtrans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane
SMILESCC(C)(C)COCC[C@@H]1C[C@@H]1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)10-15-8-7-11-9-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+/m1/s1
InChIKeyVQMSDTMIQFAFTA-NEPJUHHUSA-N
MW212.38 g/mol
LogP4.12
Rot. Bonds4

About trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane

trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane (PubChem CID 177285058) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane
PubChem CID177285058
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Nametrans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane
SMILESCC(C)(C)COCC[C@@H]1C[C@@H]1C(C)(C)C
InChIInChI=1S/C14H28O/c1-13(2,3)10-15-8-7-11-9-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+/m1/s1
InChIKeyVQMSDTMIQFAFTA-NEPJUHHUSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane 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 trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane?
The IUPAC name of trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane (CID 177285058) is trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane.
What is the SMILES notation for trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane?
The canonical SMILES for trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane is CC(C)(C)COCC[C@@H]1C[C@@H]1C(C)(C)C.
What is the InChIKey of trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane?
The InChIKey is VQMSDTMIQFAFTA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H28O/c1-13(2,3)10-15-8-7-11-9-12(11)14(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12+/m1/s1.
What are the key properties of trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane?
trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane has a molecular weight of 212.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-tert-butyl-2-[2-(2,2-dimethylpropoxy)ethyl]cyclopropane is sourced from PubChem (CID 177285058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).