4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one

C12H22O3 — CID 12835799

IUPAC4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one
SMILESCOC(OC)[C@@H]1[C@H](CCC(C)=O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8(13)6-7-9-10(12(9,2)3)11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyTVOGXIXXIHSMGN-UWVGGRQHSA-N
MW214.30 g/mol
LogP2.25
Rot. Bonds6

About 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one

4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one (PubChem CID 12835799) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one
PubChem CID12835799
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one
SMILESCOC(OC)[C@@H]1[C@H](CCC(C)=O)C1(C)C
InChIInChI=1S/C12H22O3/c1-8(13)6-7-9-10(12(9,2)3)11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyTVOGXIXXIHSMGN-UWVGGRQHSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The IUPAC name of 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one (CID 12835799) is 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one.
What is the SMILES notation for 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The canonical SMILES for 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one is COC(OC)[C@@H]1[C@H](CCC(C)=O)C1(C)C.
What is the InChIKey of 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one?
The InChIKey is TVOGXIXXIHSMGN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(13)6-7-9-10(12(9,2)3)11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one?
4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-(dimethoxymethyl)-2,2-dimethylcyclopropyl]butan-2-one is sourced from PubChem (CID 12835799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).