trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one

C10H18O2 — CID 130891467

IUPACtrans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one
SMILESCCO[C@H]1[C@H](CC)C(=O)C1(C)C
InChIInChI=1S/C10H18O2/c1-5-7-8(11)10(3,4)9(7)12-6-2/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyRVWSZEPLSFLLTR-APPZFPTMSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one

trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one (PubChem CID 130891467) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one
PubChem CID130891467
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one
SMILESCCO[C@H]1[C@H](CC)C(=O)C1(C)C
InChIInChI=1S/C10H18O2/c1-5-7-8(11)10(3,4)9(7)12-6-2/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1
InChIKeyRVWSZEPLSFLLTR-APPZFPTMSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one?
The IUPAC name of trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one (CID 130891467) is trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one is CCO[C@H]1[C@H](CC)C(=O)C1(C)C.
What is the InChIKey of trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one?
The InChIKey is RVWSZEPLSFLLTR-APPZFPTMSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-8(11)10(3,4)9(7)12-6-2/h7,9H,5-6H2,1-4H3/t7-,9+/m1/s1.
What are the key properties of trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one?
trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3-ethoxy-4-ethyl-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 130891467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).