methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate

C12H22O2 — CID 118042032

IUPACmethyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate
SMILES[2H]C([2H])([2H])C1(C)C(CC(=O)OC)C1C(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)10-8(12(10,4)5)7-9(13)14-6/h8,10H,7H2,1-6H3/i4D3
InChIKeyPBFRLQWYDXDXMW-GKOSEXJESA-N
MW201.32 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate

methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate (PubChem CID 118042032) has the molecular formula C12H22O2 and a molecular weight of 201.32 g/mol. Its IUPAC name is methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate
PubChem CID118042032
Molecular FormulaC12H22O2
Molecular Weight201.32 g/mol
Exact Mass201.18
IUPAC Namemethyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate
SMILES[2H]C([2H])([2H])C1(C)C(CC(=O)OC)C1C(C)(C)C
InChIInChI=1S/C12H22O2/c1-11(2,3)10-8(12(10,4)5)7-9(13)14-6/h8,10H,7H2,1-6H3/i4D3
InChIKeyPBFRLQWYDXDXMW-GKOSEXJESA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(1S,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736113
methyl 2-[2,2-dimethyl-3-(3-oxopropyl)cyclopropyl]acetate
CID 88797661
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
CID 141145814
methyl 2-[(2R,4R)-2-tert-butyl-3-(2-methoxy-2-oxoethyl)-4-methyl-1,3-oxazolidin-4-yl]acetate
CID 70997189
methyl 4-[(1S,2S)-2-acetyl-4,4-dimethylcyclopentyl]-3-oxobutanoate
CID 10244039
cis-methyl (1S,2R)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 11832968
methyl 2-(2-ethyl-3,3-dimethyl-4-methylidenecyclobutyl)acetate
CID 135069412
methyl 3-(1-methylcyclobutyl)-3-oxopropanoate
CID 115013729
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
1,3-bis(thietan-3-yl)propan-2-one;tert-butyl 2-(thietan-3-yl)acetate;methyl 2-(thietan-3-yl)acetate
CID 158219461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate (CID 118042032) is methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate is [2H]C([2H])([2H])C1(C)C(CC(=O)OC)C1C(C)(C)C.
What is the InChIKey of methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate?
The InChIKey is PBFRLQWYDXDXMW-GKOSEXJESA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)10-8(12(10,4)5)7-9(13)14-6/h8,10H,7H2,1-6H3/i4D3.
What are the key properties of methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate?
methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate has a molecular weight of 201.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-tert-butyl-2-methyl-2-(trideuteriomethyl)cyclopropyl]acetate is sourced from PubChem (CID 118042032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).