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

C16H28O3 — CID 139257552

IUPAC4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
SMILESCCCCC1(CCC2CCCCC23CO3)OCCO1
InChIInChI=1S/C16H28O3/c1-2-3-9-16(17-11-12-18-16)10-7-14-6-4-5-8-15(14)13-19-15/h14H,2-13H2,1H3
InChIKeyJBIWEBDRZAYCJQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.66
Rot. Bonds6

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

4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane (PubChem CID 139257552) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
PubChem CID139257552
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
SMILESCCCCC1(CCC2CCCCC23CO3)OCCO1
InChIInChI=1S/C16H28O3/c1-2-3-9-16(17-11-12-18-16)10-7-14-6-4-5-8-15(14)13-19-15/h14H,2-13H2,1H3
InChIKeyJBIWEBDRZAYCJQ-UHFFFAOYSA-N
XLogP3.66
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.66
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-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The IUPAC name of 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane (CID 139257552) is 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane.
What is the SMILES notation for 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The canonical SMILES for 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane is CCCCC1(CCC2CCCCC23CO3)OCCO1.
What is the InChIKey of 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
The InChIKey is JBIWEBDRZAYCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-9-16(17-11-12-18-16)10-7-14-6-4-5-8-15(14)13-19-15/h14H,2-13H2,1H3.
What are the key properties of 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane?
4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane has a molecular weight of 268.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-butyl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane is sourced from PubChem (CID 139257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).