propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate

C12H20O4 — CID 82839232

IUPACpropyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CCC(C)O1
InChIInChI=1S/C12H20O4/c1-3-8-15-12(14)7-5-10(13)11-6-4-9(2)16-11/h9,11H,3-8H2,1-2H3
InChIKeyWQLJBKHPRHBMBR-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds6

About propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate

propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate (PubChem CID 82839232) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate
PubChem CID82839232
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namepropyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CCC(C)O1
InChIInChI=1S/C12H20O4/c1-3-8-15-12(14)7-5-10(13)11-6-4-9(2)16-11/h9,11H,3-8H2,1-2H3
InChIKeyWQLJBKHPRHBMBR-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-4-[(2S,5R)-5-undecanoyloxolan-2-yl]butanoate
CID 101273860
propyl 4-(oxan-3-yl)-4-oxobutanoate
CID 63738945
dipropyl 4,7-dioxodecanedioate
CID 174356334
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
methane;propyl butanoate
CID 157187060
propyl 3-cyclopentylpropanoate
CID 43389546
2-cyclobutyl-1-(5-methyloxolan-2-yl)ethanone
CID 114974057
4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
CID 91702012
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
propyl 3-hydroxypropanoate
CID 12778693
methyl 2-[(5-methyloxolane-2-carbonyl)-propylamino]acetate
CID 80970947
bismuthane;propyl pentanoate
CID 174550006

Frequently Asked Questions

What is the IUPAC name of propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate?
The IUPAC name of propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate (CID 82839232) is propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate is CCCOC(=O)CCC(=O)C1CCC(C)O1.
What is the InChIKey of propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate?
The InChIKey is WQLJBKHPRHBMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-8-15-12(14)7-5-10(13)11-6-4-9(2)16-11/h9,11H,3-8H2,1-2H3.
What are the key properties of propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate?
propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate is sourced from PubChem (CID 82839232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).