methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate

C11H18O3 — CID 736113

IUPACmethyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
SMILESCOC(=O)C[C@H]1[C@H](CC(C)=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-7(12)5-8-9(11(8,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyMGHKLYIYPFGGDY-IUCAKERBSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate

methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate (PubChem CID 736113) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
PubChem CID736113
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
SMILESCOC(=O)C[C@H]1[C@H](CC(C)=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-7(12)5-8-9(11(8,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyMGHKLYIYPFGGDY-IUCAKERBSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,2-dimethyl-3-(3-oxopropyl)cyclopropyl]acetate
CID 88797661
2-[2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetaldehyde
CID 10888310
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
1-[3-(2-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropyl]propan-2-one
CID 13461989
1-[(1S,3R)-3-bromo-2,2-dimethylcyclopropyl]propan-2-one
CID 130763704
methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate
CID 118042032
1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681
methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
CID 10244039
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
CID 172760784
CID 172760784
[(E)-2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]ethenyl] acetate
CID 11052913
methyl 2-(2-ethyl-3,3-dimethyl-4-methylidenecyclobutyl)acetate
CID 135069412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate (CID 736113) is methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate is COC(=O)C[C@H]1[C@H](CC(C)=O)C1(C)C.
What is the InChIKey of methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate?
The InChIKey is MGHKLYIYPFGGDY-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(12)5-8-9(11(8,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate?
methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate is sourced from PubChem (CID 736113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).