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'}

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Related Compounds

4-(2-tert-butylcyclopropyl)butan-1-amine
CID 170282350
1-tert-butyl-2-(fluoromethyl)cyclopropane
CID 176792850
(1S)-1-tert-butyl-2-[(2-methylpropan-2-yl)oxymethyl]cyclopropane
CID 140898338
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620
1-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,2-dimethylpropane
CID 166572083
2,2-dimethyl-1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134553502
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
1-[3-(2,2-dimethylpropoxy)propoxy]-4,4-dimethylpentane
CID 131972641
1-bromo-4-tert-butyl-2-[2-(3-methoxypropoxy)ethyl]cyclohexane
CID 103182513
2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]cyclopentan-1-ol
CID 112588831
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-4-methylcyclohexan-1-ol
CID 104565818
2-tert-butyl-5-(3,3-dimethylbutyl)cyclohexan-1-amine
CID 134285692

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).