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Etc 1002
CAS: 738606-46-7 | C19H36O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
738606-46-7
Molecular Formula:
C19H36O5
Molecular Mass:
344.49 g/mol
Names and Synonyms:
Etc 1002
Pentadecanedioic acid, 8-hydroxy-2,2,14,14-tetramethyl-
8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
ESP 55016
ETC 1002
Bempedoic acid
Nilemdo
Nexletol
Identifiers:
SMILES:
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.49 g/mol | CAS Common Chemistry |
| 344.492 g/mol | RDKit | |
| 344.2562742519999 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 |
| Molar Refractivity | 95.01040000000008 | RDKit |
