1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one

C9H12O4 — CID 14715017

IUPAC1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(C)OC1=CC(=O)C12OCCO2
InChIInChI=1S/C9H12O4/c1-6(2)13-8-5-7(10)9(8)11-3-4-12-9/h5-6H,3-4H2,1-2H3
InChIKeyCFVAMLPWPBKEMR-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds2

About 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one

1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one (PubChem CID 14715017) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one.

Molecular Properties

Compound Name1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
PubChem CID14715017
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
SMILESCC(C)OC1=CC(=O)C12OCCO2
InChIInChI=1S/C9H12O4/c1-6(2)13-8-5-7(10)9(8)11-3-4-12-9/h5-6H,3-4H2,1-2H3
InChIKeyCFVAMLPWPBKEMR-UHFFFAOYSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The IUPAC name of 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one (CID 14715017) is 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one.
What is the SMILES notation for 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The canonical SMILES for 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one is CC(C)OC1=CC(=O)C12OCCO2.
What is the InChIKey of 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
The InChIKey is CFVAMLPWPBKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)13-8-5-7(10)9(8)11-3-4-12-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one?
1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one is sourced from PubChem (CID 14715017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).