4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane

C13H22O3 — CID 139257550

IUPAC4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
SMILESCC1(CCC2CCCCC23CO3)OCCO1
InChIInChI=1S/C13H22O3/c1-12(14-8-9-15-12)7-5-11-4-2-3-6-13(11)10-16-13/h11H,2-10H2,1H3
InChIKeyKMRRJTYNEPNGBU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.49
Rot. Bonds3

About 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane

4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane (PubChem CID 139257550) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
PubChem CID139257550
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
SMILESCC1(CCC2CCCCC23CO3)OCCO1
InChIInChI=1S/C13H22O3/c1-12(14-8-9-15-12)7-5-11-4-2-3-6-13(11)10-16-13/h11H,2-10H2,1H3
InChIKeyKMRRJTYNEPNGBU-UHFFFAOYSA-N
XLogP2.49
TPSA30.99 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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The IUPAC name of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane (CID 139257550) is 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The canonical SMILES for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane is CC1(CCC2CCCCC23CO3)OCCO1.
What is the InChIKey of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The InChIKey is KMRRJTYNEPNGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(14-8-9-15-12)7-5-11-4-2-3-6-13(11)10-16-13/h11H,2-10H2,1H3.
What are the key properties of 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane has a molecular weight of 226.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 139257550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).