cyclopropylmethyl 3-oxobutanoate

C8H12O3 — CID 10012135

IUPACcyclopropylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1CC1
InChIInChI=1S/C8H12O3/c1-6(9)4-8(10)11-5-7-2-3-7/h7H,2-5H2,1H3
InChIKeyFMUYIGXRJZYUOR-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds4

About cyclopropylmethyl 3-oxobutanoate

cyclopropylmethyl 3-oxobutanoate (PubChem CID 10012135) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is cyclopropylmethyl 3-oxobutanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-oxobutanoate
PubChem CID10012135
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namecyclopropylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC1CC1
InChIInChI=1S/C8H12O3/c1-6(9)4-8(10)11-5-7-2-3-7/h7H,2-5H2,1H3
InChIKeyFMUYIGXRJZYUOR-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclopropylmethyl acetate
CID 538333
cyclopropylmethyl methyl carbonate
CID 54535586
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
3-(cyclohexylmethoxy)-3-oxopropanoic acid
CID 19378623
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
cyclopropylmethyl 3-oxopropanoate
CID 174157836
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclopropylmethyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518864
cyclopentylmethyl 2-(cyclopropylmethylamino)acetate
CID 66323510
cycloheptylmethyl 2-(cyclopropylmethylamino)acetate
CID 114248573
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-oxobutanoate?
The IUPAC name of cyclopropylmethyl 3-oxobutanoate (CID 10012135) is cyclopropylmethyl 3-oxobutanoate.
What is the SMILES notation for cyclopropylmethyl 3-oxobutanoate?
The canonical SMILES for cyclopropylmethyl 3-oxobutanoate is CC(=O)CC(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl 3-oxobutanoate?
The InChIKey is FMUYIGXRJZYUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)4-8(10)11-5-7-2-3-7/h7H,2-5H2,1H3.
What are the key properties of cyclopropylmethyl 3-oxobutanoate?
cyclopropylmethyl 3-oxobutanoate has a molecular weight of 156.18 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-oxobutanoate is sourced from PubChem (CID 10012135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).