3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid

C15H24O4 — CID 102007337

IUPAC3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C15H24O4/c1-10-6-7-15(14(4,5)11(10)12(16)17)18-8-13(2,3)9-19-15/h6-9H2,1-5H3,(H,16,17)
InChIKeyGXYSDTGJRKYLMF-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.98
Rot. Bonds1

About 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid

3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid (PubChem CID 102007337) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid.

Molecular Properties

Compound Name3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid
PubChem CID102007337
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C15H24O4/c1-10-6-7-15(14(4,5)11(10)12(16)17)18-8-13(2,3)9-19-15/h6-9H2,1-5H3,(H,16,17)
InChIKeyGXYSDTGJRKYLMF-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid?
The IUPAC name of 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid (CID 102007337) is 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid.
What is the SMILES notation for 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid?
The canonical SMILES for 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid is CC1=C(C(=O)O)C(C)(C)C2(CC1)OCC(C)(C)CO2.
What is the InChIKey of 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid?
The InChIKey is GXYSDTGJRKYLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-6-7-15(14(4,5)11(10)12(16)17)18-8-13(2,3)9-19-15/h6-9H2,1-5H3,(H,16,17).
What are the key properties of 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid?
3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-ene-10-carboxylic acid is sourced from PubChem (CID 102007337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).