octadecane-1,2,3,4-tetrol
- Iupac Name：octadecane-1,2,3,4-tetrol
- CAS No.: 42415-54-3
- Molecular Weight：318.5
- Modify Date.: 2022-07-23 10:31
1. Names and Identifiers
- 1.1 Name
- octadecane-1,2,3,4-tetrol
- 1.2 CAS No.
- 42415-54-3
- 1.3 CID
- 13964481
- 1.4 Molecular Formula
- C18H38O4 (isomer)
- 1.5 Inchi
- InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(20)18(22)17(21)15-19/h16-22H,2-15H2,1H3
- 1.6 InChIkey
- VTIMCYVWFFHKIG-UHFFFAOYSA-N
- 1.7 Canonical Smiles
- CCCCCCCCCCCCCCC(C(C(CO)O)O)O
- 1.8 Isomers Smiles
- CCCCCCCCCCCCCCC(C(C(CO)O)O)O
2. Computational chemical data
- Molecular Weight: 318.5g/mol
- Molecular Formula: C18H38O4
- Compound Is Canonicalized: True
- XLogP3-AA: 4.9
- Exact Mass: 318.27700969
- Monoisotopic Mass: 318.27700969
- Complexity: 223
- Rotatable Bond Count: 16
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 80.9
- Heavy Atom Count: 22
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Realated Product Infomation
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