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Molecule
1,3,5,7-Adamantanetetracarboxylic Acid
CAS: 100884-80-8 · C14H16O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100884-80-8
- Molecular Formula
- C14H16O8
- Molecular Mass
- 312.27 g/mol
Identifiers
CAS Registry Number
100884-80-8
SMILES
O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChI Key
VWAIZPYLEYEEFK-UHFFFAOYSA-N
InChI
InChI=1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
Names and Synonyms
- 1,3,5,7-Adamantanetetracarboxylic Acid Synonym
- Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylic acid Synonym
- 1,3,5,7-Adamantanetetracarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.27 g/mol | CAS Common Chemistry |
| 312.27400000000006 g/mol | RDKit | |
| 312.274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=VWAIZPYLEYEEFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 395 °C (decomp) @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3,5,7-Adamantanetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 0.6517999999999997 | RDKit |
| 0.6518 | RDKit | |
| Molar Refractivity | 67.97720000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 312.084517472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 312.27 g/mol. Edit any field — others recompute live.
