2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid

C17H28O4 — CID 67432796

IUPAC2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid
SMILESCCC(C(=O)O)C1CC2CC3(CC2C1)OCC(C)(C)CO3
InChIInChI=1S/C17H28O4/c1-4-14(15(18)19)11-5-12-7-17(8-13(12)6-11)20-9-16(2,3)10-21-17/h11-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyZZCRMXFHCUKUTD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.30
Rot. Bonds3

About 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid

2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid (PubChem CID 67432796) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid.

Molecular Properties

Compound Name2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid
PubChem CID67432796
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid
SMILESCCC(C(=O)O)C1CC2CC3(CC2C1)OCC(C)(C)CO3
InChIInChI=1S/C17H28O4/c1-4-14(15(18)19)11-5-12-7-17(8-13(12)6-11)20-9-16(2,3)10-21-17/h11-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyZZCRMXFHCUKUTD-UHFFFAOYSA-N
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid?
The IUPAC name of 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid (CID 67432796) is 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid.
What is the SMILES notation for 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid?
The canonical SMILES for 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid is CCC(C(=O)O)C1CC2CC3(CC2C1)OCC(C)(C)CO3.
What is the InChIKey of 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid?
The InChIKey is ZZCRMXFHCUKUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-14(15(18)19)11-5-12-7-17(8-13(12)6-11)20-9-16(2,3)10-21-17/h11-14H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid?
2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl)butanoic acid is sourced from PubChem (CID 67432796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).