ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate

C10H16O3 — CID 66322746

IUPACethyl 4-(2-methylcyclopropyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CC1C
InChIInChI=1S/C10H16O3/c1-3-13-10(12)5-4-9(11)8-6-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeyYABWLMBLUQZOKR-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds5

About ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate

ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate (PubChem CID 66322746) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylcyclopropyl)-4-oxobutanoate
PubChem CID66322746
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 4-(2-methylcyclopropyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CC1C
InChIInChI=1S/C10H16O3/c1-3-13-10(12)5-4-9(11)8-6-7(8)2/h7-8H,3-6H2,1-2H3
InChIKeyYABWLMBLUQZOKR-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
ethyl 4-(3-methyl-1,4-dithian-2-yl)-4-oxobutanoate
CID 115388390
1-[(1S,2R)-2-methylcyclopropyl]propan-1-one
CID 124509499
4-O-ethyl 1-O-methyl butanedioate
CID 522068
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
trans-ethyl (1S,2S)-2-(4-methylpentanoyl)cyclopropane-1-carboxylate
CID 10774911
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257
1-(2,3-dimethylcyclobutyl)butan-1-one
CID 131107277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate (CID 66322746) is ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1CC1C.
What is the InChIKey of ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate?
The InChIKey is YABWLMBLUQZOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-13-10(12)5-4-9(11)8-6-7(8)2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate?
ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate is sourced from PubChem (CID 66322746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).