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octadecane-1,2,3,4-tetrol
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
- 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 InChkey
- 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. Computed Properties
- Molecular Weight：318.5g/mol
- Molecular Formula：C18H38O4
- Compound Is Canonicalized：True
- Exact Mass：4.9
- XLogP3-AA：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==
3. Realated Product Infomation
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