[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate

C12H22O4 — CID 13457377

IUPAC[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate
SMILESCOC(C[C@@H]1[C@H](COC(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O4/c1-8(13)16-7-10-9(12(10,2)3)6-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyZDJSNLHEWNLDFI-ZJUUUORDSA-N
MW230.30 g/mol
LogP1.83
Rot. Bonds6

About [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate

[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate (PubChem CID 13457377) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate
PubChem CID13457377
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate
SMILESCOC(C[C@@H]1[C@H](COC(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O4/c1-8(13)16-7-10-9(12(10,2)3)6-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyZDJSNLHEWNLDFI-ZJUUUORDSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methanol
CID 13457366
methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 15818515
propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
cyclohexyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922434
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
cyclopropylmethyl acetate
CID 538333
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate
CID 91748887
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681
(6-ethyl-2,2-dimethylcyclohexyl)methyl acetate
CID 70464202

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate?
The IUPAC name of [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate (CID 13457377) is [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate.
What is the SMILES notation for [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate?
The canonical SMILES for [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate is COC(C[C@@H]1[C@H](COC(C)=O)C1(C)C)OC.
What is the InChIKey of [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate?
The InChIKey is ZDJSNLHEWNLDFI-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(13)16-7-10-9(12(10,2)3)6-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate?
[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate has a molecular weight of 230.30 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]methyl acetate is sourced from PubChem (CID 13457377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).