8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene

C13H20O3 — CID 13213605

IUPAC8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC1=CC2(CCC1CC1CCCO1)OCCO2
InChIInChI=1S/C13H20O3/c1-2-12(14-7-1)10-11-3-5-13(6-4-11)15-8-9-16-13/h3,5,11-12H,1-2,4,6-10H2
InChIKeyMKTZWTQKAHYLPF-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.26
Rot. Bonds2

About 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene

8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 13213605) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID13213605
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC1=CC2(CCC1CC1CCCO1)OCCO2
InChIInChI=1S/C13H20O3/c1-2-12(14-7-1)10-11-3-5-13(6-4-11)15-8-9-16-13/h3,5,11-12H,1-2,4,6-10H2
InChIKeyMKTZWTQKAHYLPF-UHFFFAOYSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene (CID 13213605) is 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene is C1=CC2(CCC1CC1CCCO1)OCCO2.
What is the InChIKey of 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is MKTZWTQKAHYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-12(14-7-1)10-11-3-5-13(6-4-11)15-8-9-16-13/h3,5,11-12H,1-2,4,6-10H2.
What are the key properties of 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene?
8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 224.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxolan-2-ylmethyl)-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 13213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).