ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate

C12H20O5 — CID 58810954

IUPACethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C=O)C1OCC(C)CO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyGMOYZNHKIYNLFW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds6

About ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate

ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate (PubChem CID 58810954) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate
PubChem CID58810954
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C=O)C1OCC(C)CO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12/h6,9-10,12H,3-5,7-8H2,1-2H3
InChIKeyGMOYZNHKIYNLFW-UHFFFAOYSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate?
The IUPAC name of ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate (CID 58810954) is ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate.
What is the SMILES notation for ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate?
The canonical SMILES for ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate is CCOC(=O)CCC(C=O)C1OCC(C)CO1.
What is the InChIKey of ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate?
The InChIKey is GMOYZNHKIYNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-15-11(14)5-4-10(6-13)12-16-7-9(2)8-17-12/h6,9-10,12H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate?
ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methyl-1,3-dioxan-2-yl)-5-oxopentanoate is sourced from PubChem (CID 58810954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).