Guaiol butyrate - Substance Summary (SID 752608)
  Table of Contents
 Data Source: 
Depositor: ChemIDplusExternal ID: 073003915
 Properties Computed from Structure:
| Molecular Weight | 292.45618 [g/mol] | | Molecular Formula | C19H32O2 | | XLogP3-AA | 4.5 | | H-Bond Donor | 0 | | H-Bond Acceptor | 2 | | Rotatable Bond Count | 5 | | Exact Mass | 292.24023 | | MonoIsotopic Mass | 292.24023 | | Topological Polar Surface Area | 26.3 | | Heavy Atom Count | 21 | | Formal Charge | 0 | | Complexity | 419 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 3 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7, 8-octahydroazulen-5-yl]propan-2-yl butanoate
Canonical SMILES: CCCC(=O)OC(C)(C)C1CCC(C2=C(C1)C(CC2)C)C
Isomeric SMILES: CCCC(=O)OC(C)(C)[C@@H]1CC[C@@H](C2=C(C1)[C@H](CC2)C)C
InChI: InChI=1S/C19H32O2/c1-6-7-18(20)21-19(4,
5)15-10-8-13(2)16-11-9-14(3)17(16)12-15/h13-15H,6-12H2,1-5H3/t13-,14-,
15+/m0/s1
InChIKey: FZRQHSNXHSRRMX-SOUVJXGZSA-N
Substance Information:
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| Compound ID | 175381 |
| | Molecular Weight | 292.45618 [g/mol] |
| | Molecular Formula | C19H32O2 |
| | XLogP3-AA | 4.5 |
| | H-Bond Donor | 0 |
| | H-Bond Acceptor | 2 |
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