trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one

C11H18O2 — CID 134988774

IUPACtrans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one
SMILESCCO[C@H]1CC(=O)[C@]1(C)C=C(C)C
InChIInChI=1S/C11H18O2/c1-5-13-10-6-9(12)11(10,4)7-8(2)3/h7,10H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyVUDNMOUOPXJKRE-QWRGUYRKSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one

trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one (PubChem CID 134988774) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one
PubChem CID134988774
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one
SMILESCCO[C@H]1CC(=O)[C@]1(C)C=C(C)C
InChIInChI=1S/C11H18O2/c1-5-13-10-6-9(12)11(10,4)7-8(2)3/h7,10H,5-6H2,1-4H3/t10-,11-/m0/s1
InChIKeyVUDNMOUOPXJKRE-QWRGUYRKSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one?
The IUPAC name of trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one (CID 134988774) is trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one?
The canonical SMILES for trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one is CCO[C@H]1CC(=O)[C@]1(C)C=C(C)C.
What is the InChIKey of trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one?
The InChIKey is VUDNMOUOPXJKRE-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-13-10-6-9(12)11(10,4)7-8(2)3/h7,10H,5-6H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one?
trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-ethoxy-2-methyl-2-(2-methylprop-1-enyl)cyclobutan-1-one is sourced from PubChem (CID 134988774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).