ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate

C13H22O5 — CID 67447894

IUPACethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate
SMILESCCOC(=O)CC(=O)CCCC(C)C1OCCO1
InChIInChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)6-4-5-10(2)13-17-7-8-18-13/h10,13H,3-9H2,1-2H3
InChIKeyLDIPWGGJOAUYFD-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.69
Rot. Bonds8

About ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate

ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate (PubChem CID 67447894) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate
PubChem CID67447894
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate
SMILESCCOC(=O)CC(=O)CCCC(C)C1OCCO1
InChIInChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)6-4-5-10(2)13-17-7-8-18-13/h10,13H,3-9H2,1-2H3
InChIKeyLDIPWGGJOAUYFD-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate?
The IUPAC name of ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate (CID 67447894) is ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate.
What is the SMILES notation for ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate?
The canonical SMILES for ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate is CCOC(=O)CC(=O)CCCC(C)C1OCCO1.
What is the InChIKey of ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate?
The InChIKey is LDIPWGGJOAUYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-16-12(15)9-11(14)6-4-5-10(2)13-17-7-8-18-13/h10,13H,3-9H2,1-2H3.
What are the key properties of ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate?
ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate has a molecular weight of 258.31 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1,3-dioxolan-2-yl)-3-oxooctanoate is sourced from PubChem (CID 67447894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).