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

C12H22O3 — CID 13023733

IUPAC1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone
SMILESCOC(C[C@H]1C[C@@H](C(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O3/c1-8(13)10-6-9(12(10,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyJWLJHLHNVRWPCJ-ZJUUUORDSA-N
MW214.30 g/mol
LogP2.25
Rot. Bonds5

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

1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone (PubChem CID 13023733) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone
PubChem CID13023733
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone
SMILESCOC(C[C@H]1C[C@@H](C(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O3/c1-8(13)10-6-9(12(10,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyJWLJHLHNVRWPCJ-ZJUUUORDSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone?
The IUPAC name of 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone (CID 13023733) is 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone.
What is the SMILES notation for 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone?
The canonical SMILES for 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone is COC(C[C@H]1C[C@@H](C(C)=O)C1(C)C)OC.
What is the InChIKey of 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone?
The InChIKey is JWLJHLHNVRWPCJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(13)10-6-9(12(10,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone?
1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone has a molecular weight of 214.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclobutyl]ethanone is sourced from PubChem (CID 13023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).