6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid

C13H20O4 — CID 135274851

IUPAC6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid
SMILESCC(C)(C)C1CC2(C1)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C13H20O4/c1-11(2,3)8-4-12(5-8)6-13(7-12,9(14)15)10(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRGKZEIPRQVAOQJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.38
Rot. Bonds2

About 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid

6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid (PubChem CID 135274851) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid.

Molecular Properties

Compound Name6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid
PubChem CID135274851
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid
SMILESCC(C)(C)C1CC2(C1)CC(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C13H20O4/c1-11(2,3)8-4-12(5-8)6-13(7-12,9(14)15)10(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRGKZEIPRQVAOQJ-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid?
The IUPAC name of 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid (CID 135274851) is 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid.
What is the SMILES notation for 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid?
The canonical SMILES for 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid is CC(C)(C)C1CC2(C1)CC(C(=O)O)(C(=O)O)C2.
What is the InChIKey of 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid?
The InChIKey is RGKZEIPRQVAOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-11(2,3)8-4-12(5-8)6-13(7-12,9(14)15)10(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid?
6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid is sourced from PubChem (CID 135274851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).