3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

C14H20O4 — CID 24977269

IUPAC3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1C=CCC(C)(C)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H20O4/c1-9-7-6-8-12(2,3)14(9)10(15)17-13(4,5)18-11(14)16/h6-7,9H,8H2,1-5H3
InChIKeyOHAHFRQVGBVVKQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.43
Rot. Bonds

About 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione

3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (PubChem CID 24977269) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.

Molecular Properties

Compound Name3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
PubChem CID24977269
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione
SMILESCC1C=CCC(C)(C)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C14H20O4/c1-9-7-6-8-12(2,3)14(9)10(15)17-13(4,5)18-11(14)16/h6-7,9H,8H2,1-5H3
InChIKeyOHAHFRQVGBVVKQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The IUPAC name of 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione (CID 24977269) is 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione.
What is the SMILES notation for 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The canonical SMILES for 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is CC1C=CCC(C)(C)C12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
The InChIKey is OHAHFRQVGBVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-6-8-12(2,3)14(9)10(15)17-13(4,5)18-11(14)16/h6-7,9H,8H2,1-5H3.
What are the key properties of 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione?
3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione has a molecular weight of 252.31 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,11,11-pentamethyl-2,4-dioxaspiro[5.5]undec-8-ene-1,5-dione is sourced from PubChem (CID 24977269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).