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Molecule
Etc 1002
CAS: 738606-46-7 · C19H36O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 738606-46-7
- Molecular Formula
- C19H36O5
- Molecular Mass
- 344.49 g/mol
Identifiers
CAS Registry Number
738606-46-7
SMILES
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O
InChI Key
HYHMLYSLQUKXKP-UHFFFAOYSA-N
InChI
InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
Names and Synonyms
- Etc 1002 Synonym
- Pentadecanedioic acid, 8-hydroxy-2,2,14,14-tetramethyl- Synonym
- 8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid Synonym
- ESP 55016 Synonym
- ETC 1002 Synonym
- Bempedoic acid Synonym
- Nilemdo Synonym
- Nexletol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.49 g/mol | CAS Common Chemistry |
| 344.492 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)(C)CCCCCC(O)CCCCCC(C(=O)O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=HYHMLYSLQUKXKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | ETC 1002 | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 4.469900000000003 | RDKit |
| 4.4699 | RDKit | |
| Molar Refractivity | 95.01040000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 344.2562742519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 344.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H36O5.
