1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone

C9H16O2 — CID 164781608

IUPAC1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
SMILESCO[C@@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C9H16O2/c1-6(10)7-5-8(11-4)9(7,2)3/h7-8H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyZCOGVTVNCQPYOM-HTQZYQBOSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds2

About 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone

1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone (PubChem CID 164781608) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
PubChem CID164781608
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone
SMILESCO[C@@H]1C[C@H](C(C)=O)C1(C)C
InChIInChI=1S/C9H16O2/c1-6(10)7-5-8(11-4)9(7,2)3/h7-8H,5H2,1-4H3/t7-,8-/m1/s1
InChIKeyZCOGVTVNCQPYOM-HTQZYQBOSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone?
The IUPAC name of 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone (CID 164781608) is 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone.
What is the SMILES notation for 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone?
The canonical SMILES for 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone is CO[C@@H]1C[C@H](C(C)=O)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone?
The InChIKey is ZCOGVTVNCQPYOM-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(10)7-5-8(11-4)9(7,2)3/h7-8H,5H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone?
1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone has a molecular weight of 156.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-methoxy-2,2-dimethylcyclobutyl]ethanone is sourced from PubChem (CID 164781608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).