ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate

C13H22O5 — CID 116774928

IUPACethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(OCC)CCOCC1
InChIInChI=1S/C13H22O5/c1-3-17-12(15)6-5-11(14)13(18-4-2)7-9-16-10-8-13/h3-10H2,1-2H3
InChIKeyVBMWQFHHMULQJR-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.48
Rot. Bonds7

About ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate

ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate (PubChem CID 116774928) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
PubChem CID116774928
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(OCC)CCOCC1
InChIInChI=1S/C13H22O5/c1-3-17-12(15)6-5-11(14)13(18-4-2)7-9-16-10-8-13/h3-10H2,1-2H3
InChIKeyVBMWQFHHMULQJR-UHFFFAOYSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
4-ethoxyoxane-4-carboxylic acid
CID 78969464
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
CID 123554465
CID 123554465
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-propoxyoxan-4-yl)propan-1-one
CID 83226055
1-(4-ethoxyoxan-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007947
ethyl 2-[4-(methylamino)oxepan-4-yl]acetate
CID 65236733
ethyl 4-morpholin-4-yl-4-sulfanylidenebutanoate
CID 102474197
(3-ethoxy-3-oxopropyl) morpholine-4-carboxylate
CID 118111278
1-(4-aminooxan-4-yl)-2-ethoxyethanone
CID 116604519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate (CID 116774928) is ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1(OCC)CCOCC1.
What is the InChIKey of ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate?
The InChIKey is VBMWQFHHMULQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-17-12(15)6-5-11(14)13(18-4-2)7-9-16-10-8-13/h3-10H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate?
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate has a molecular weight of 258.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 116774928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).