8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid

C12H18O6 — CID 14263085

IUPAC8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)CC2(CC1C(=O)O)OCCO2
InChIInChI=1S/C12H18O6/c1-11(2)7(9(13)14)5-12(17-3-4-18-12)6-8(11)10(15)16/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQLADKQSTYMLPGE-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.95
Rot. Bonds2

About 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid

8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid (PubChem CID 14263085) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid.

Molecular Properties

Compound Name8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid
PubChem CID14263085
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid
SMILESCC1(C)C(C(=O)O)CC2(CC1C(=O)O)OCCO2
InChIInChI=1S/C12H18O6/c1-11(2)7(9(13)14)5-12(17-3-4-18-12)6-8(11)10(15)16/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQLADKQSTYMLPGE-UHFFFAOYSA-N
XLogP0.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid?
The IUPAC name of 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid (CID 14263085) is 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid.
What is the SMILES notation for 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid?
The canonical SMILES for 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid is CC1(C)C(C(=O)O)CC2(CC1C(=O)O)OCCO2.
What is the InChIKey of 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid?
The InChIKey is QLADKQSTYMLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2)7(9(13)14)5-12(17-3-4-18-12)6-8(11)10(15)16/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid?
8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid is sourced from PubChem (CID 14263085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).