propyl 4-(oxan-3-yl)-4-oxobutanoate

C12H20O4 — CID 63738945

IUPACpropyl 4-(oxan-3-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CCCOC1
InChIInChI=1S/C12H20O4/c1-2-7-16-12(14)6-5-11(13)10-4-3-8-15-9-10/h10H,2-9H2,1H3
InChIKeyWGWSQEOYLMTSFH-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.72
Rot. Bonds6

About propyl 4-(oxan-3-yl)-4-oxobutanoate

propyl 4-(oxan-3-yl)-4-oxobutanoate (PubChem CID 63738945) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is propyl 4-(oxan-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(oxan-3-yl)-4-oxobutanoate
PubChem CID63738945
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namepropyl 4-(oxan-3-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)C1CCCOC1
InChIInChI=1S/C12H20O4/c1-2-7-16-12(14)6-5-11(13)10-4-3-8-15-9-10/h10H,2-9H2,1H3
InChIKeyWGWSQEOYLMTSFH-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-3-yl)pentan-1-one
CID 65332332
pentyl oxane-3-carboxylate
CID 142409111
4-amino-4-methyl-1-(oxan-3-yl)pentan-1-one
CID 107138368
3-(dimethylamino)-1-(oxan-3-yl)propan-1-one
CID 107135975
propyl 3-cyclopentylpropanoate
CID 43389546
propyl 4-(5-methyloxolan-2-yl)-4-oxobutanoate
CID 82839232
2-bromo-1-(oxan-3-yl)ethanone
CID 75356444
1-(oxolan-3-yl)nonan-1-one
CID 65330227
1-(oxolan-3-yl)heptan-1-one
CID 65330226
methyl 2-amino-4-(oxan-3-yl)-4-oxobutanoate
CID 105468455
4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one
CID 107138525
2-(2-methoxyethylamino)-1-(oxan-3-yl)ethanone
CID 107138436

Frequently Asked Questions

What is the IUPAC name of propyl 4-(oxan-3-yl)-4-oxobutanoate?
The IUPAC name of propyl 4-(oxan-3-yl)-4-oxobutanoate (CID 63738945) is propyl 4-(oxan-3-yl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(oxan-3-yl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(oxan-3-yl)-4-oxobutanoate is CCCOC(=O)CCC(=O)C1CCCOC1.
What is the InChIKey of propyl 4-(oxan-3-yl)-4-oxobutanoate?
The InChIKey is WGWSQEOYLMTSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-7-16-12(14)6-5-11(13)10-4-3-8-15-9-10/h10H,2-9H2,1H3.
What are the key properties of propyl 4-(oxan-3-yl)-4-oxobutanoate?
propyl 4-(oxan-3-yl)-4-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(oxan-3-yl)-4-oxobutanoate is sourced from PubChem (CID 63738945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).