1-cyclobutylpropan-2-one;ethyl formate

C10H18O3 — CID 174968051

IUPAC1-cyclobutylpropan-2-one;ethyl formate
SMILESCC(=O)CC1CCC1.CCOC=O
InChIInChI=1S/C7H12O.C3H6O2/c1-6(8)5-7-3-2-4-7;1-2-5-3-4/h7H,2-5H2,1H3;3H,2H2,1H3
InChIKeySTPBGTPYQHDSGJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds4

About 1-cyclobutylpropan-2-one;ethyl formate

1-cyclobutylpropan-2-one;ethyl formate (PubChem CID 174968051) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-cyclobutylpropan-2-one;ethyl formate.

Molecular Properties

Compound Name1-cyclobutylpropan-2-one;ethyl formate
PubChem CID174968051
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-cyclobutylpropan-2-one;ethyl formate
SMILESCC(=O)CC1CCC1.CCOC=O
InChIInChI=1S/C7H12O.C3H6O2/c1-6(8)5-7-3-2-4-7;1-2-5-3-4/h7H,2-5H2,1H3;3H,2H2,1H3
InChIKeySTPBGTPYQHDSGJ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cyclobutanamine;ethyl formate;hydrochloride
CID 174777526
1-cyclohexadecylpropan-2-one
CID 175123721
cyclopropanol;ethyl formate
CID 157277391
cyclopropanamine;ethyl formate;hydrochloride
CID 172851986
bicyclo[2.2.2]octane;ethyl formate
CID 174816311
ethyl formate;methanol
CID 87496134
cyclohexanecarbaldehyde;ethyl formate
CID 175526920
lithium;ethyl formate;hydroxide
CID 174914217
1-[(3R)-3-methylcyclohexyl]propan-2-one
CID 130348727
2-cyclobutylethylbenzene;ethyl formate
CID 174903391
ethyl formate;7-oxabicyclo[2.2.1]heptane
CID 143754176
1-(cyclobutylmethylamino)propan-2-one
CID 115234815

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylpropan-2-one;ethyl formate?
The IUPAC name of 1-cyclobutylpropan-2-one;ethyl formate (CID 174968051) is 1-cyclobutylpropan-2-one;ethyl formate.
What is the SMILES notation for 1-cyclobutylpropan-2-one;ethyl formate?
The canonical SMILES for 1-cyclobutylpropan-2-one;ethyl formate is CC(=O)CC1CCC1.CCOC=O.
What is the InChIKey of 1-cyclobutylpropan-2-one;ethyl formate?
The InChIKey is STPBGTPYQHDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C3H6O2/c1-6(8)5-7-3-2-4-7;1-2-5-3-4/h7H,2-5H2,1H3;3H,2H2,1H3.
What are the key properties of 1-cyclobutylpropan-2-one;ethyl formate?
1-cyclobutylpropan-2-one;ethyl formate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylpropan-2-one;ethyl formate is sourced from PubChem (CID 174968051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).