methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate

C9H14O3 — CID 45086506

IUPACmethyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)8(2)5-9(8,3)7(11)12-4/h5H2,1-4H3
InChIKeyPIIWXQBFJPXSNB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds2

About methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate

methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate (PubChem CID 45086506) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID45086506
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C)CC1(C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(10)8(2)5-9(8,3)7(11)12-4/h5H2,1-4H3
InChIKeyPIIWXQBFJPXSNB-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
CID 26596648
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methyl 2-methylthiirane-2-carboxylate
CID 13498200
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl 3-amino-1,3-dimethylcyclobutane-1-carboxylate
CID 146204019
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
trans-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-prop-1-en-2-ylcyclopropane-1-carboxylate
CID 10989748

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate (CID 45086506) is methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1(C)CC1(C)C(C)=O.
What is the InChIKey of methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PIIWXQBFJPXSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)8(2)5-9(8,3)7(11)12-4/h5H2,1-4H3.
What are the key properties of methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate?
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 45086506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).