3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one

C13H22O3 — CID 11138843

IUPAC3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one
SMILESO=C1CCCCCC(CCC2OCCO2)C1
InChIInChI=1S/C13H22O3/c14-12-5-3-1-2-4-11(10-12)6-7-13-15-8-9-16-13/h11,13H,1-10H2
InChIKeyGCQWYJQTUYNOMF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds3

About 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one

3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one (PubChem CID 11138843) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one
PubChem CID11138843
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one
SMILESO=C1CCCCCC(CCC2OCCO2)C1
InChIInChI=1S/C13H22O3/c14-12-5-3-1-2-4-11(10-12)6-7-13-15-8-9-16-13/h11,13H,1-10H2
InChIKeyGCQWYJQTUYNOMF-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one (CID 11138843) is 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one is O=C1CCCCCC(CCC2OCCO2)C1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one?
The InChIKey is GCQWYJQTUYNOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c14-12-5-3-1-2-4-11(10-12)6-7-13-15-8-9-16-13/h11,13H,1-10H2.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one?
3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)ethyl]cyclooctan-1-one is sourced from PubChem (CID 11138843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).