ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate

C12H20O4 — CID 80681018

IUPACethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C12H20O4/c1-3-15-11(14)7-6-10(13)12(2)8-4-5-9-16-12/h3-9H2,1-2H3
InChIKeyCXNUIWBJHVNRDS-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate

ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate (PubChem CID 80681018) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
PubChem CID80681018
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C12H20O4/c1-3-15-11(14)7-6-10(13)12(2)8-4-5-9-16-12/h3-9H2,1-2H3
InChIKeyCXNUIWBJHVNRDS-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate (CID 80681018) is ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1(C)CCCCO1.
What is the InChIKey of ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate?
The InChIKey is CXNUIWBJHVNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-11(14)7-6-10(13)12(2)8-4-5-9-16-12/h3-9H2,1-2H3.
What are the key properties of ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate?
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate has a molecular weight of 228.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate is sourced from PubChem (CID 80681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).