ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate

C10H16O5 — CID 15043508

IUPACethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCC1OCCCO1
InChIInChI=1S/C10H16O5/c1-2-13-10(12)8(11)4-5-9-14-6-3-7-15-9/h9H,2-7H2,1H3
InChIKeyVBULAIXFKZCIJW-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds5

About ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate

ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate (PubChem CID 15043508) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate
PubChem CID15043508
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCC1OCCCO1
InChIInChI=1S/C10H16O5/c1-2-13-10(12)8(11)4-5-9-14-6-3-7-15-9/h9H,2-7H2,1H3
InChIKeyVBULAIXFKZCIJW-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate (CID 15043508) is ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate is CCOC(=O)C(=O)CCC1OCCCO1.
What is the InChIKey of ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate?
The InChIKey is VBULAIXFKZCIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-2-13-10(12)8(11)4-5-9-14-6-3-7-15-9/h9H,2-7H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate?
ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxan-2-yl)-2-oxobutanoate is sourced from PubChem (CID 15043508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).