(E,2S)-1,2-dihydroxydocos-8-en-10-one

C22H42O3 — CID 56945328

IUPAC(E,2S)-1,2-dihydroxydocos-8-en-10-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H](O)CO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-11-14-17-21(24)18-15-12-10-13-16-19-22(25)20-23/h15,18,22-23,25H,2-14,16-17,19-20H2,1H3/b18-15+/t22-/m0/s1
InChIKeyFDTPTCBTCOWJGN-LXKWBGADSA-N
MW354.58 g/mol
LogP5.73
Rot. Bonds19

About (E,2S)-1,2-dihydroxydocos-8-en-10-one

(E,2S)-1,2-dihydroxydocos-8-en-10-one (PubChem CID 56945328) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (E,2S)-1,2-dihydroxydocos-8-en-10-one.

Molecular Properties

Compound Name(E,2S)-1,2-dihydroxydocos-8-en-10-one
PubChem CID56945328
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(E,2S)-1,2-dihydroxydocos-8-en-10-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H](O)CO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-11-14-17-21(24)18-15-12-10-13-16-19-22(25)20-23/h15,18,22-23,25H,2-14,16-17,19-20H2,1H3/b18-15+/t22-/m0/s1
InChIKeyFDTPTCBTCOWJGN-LXKWBGADSA-N
XLogP5.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-1,2-dihydroxydocos-8-en-10-one?
The IUPAC name of (E,2S)-1,2-dihydroxydocos-8-en-10-one (CID 56945328) is (E,2S)-1,2-dihydroxydocos-8-en-10-one.
What is the SMILES notation for (E,2S)-1,2-dihydroxydocos-8-en-10-one?
The canonical SMILES for (E,2S)-1,2-dihydroxydocos-8-en-10-one is CCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H](O)CO.
What is the InChIKey of (E,2S)-1,2-dihydroxydocos-8-en-10-one?
The InChIKey is FDTPTCBTCOWJGN-LXKWBGADSA-N. The full InChI is InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-11-14-17-21(24)18-15-12-10-13-16-19-22(25)20-23/h15,18,22-23,25H,2-14,16-17,19-20H2,1H3/b18-15+/t22-/m0/s1.
What are the key properties of (E,2S)-1,2-dihydroxydocos-8-en-10-one?
(E,2S)-1,2-dihydroxydocos-8-en-10-one has a molecular weight of 354.58 g/mol, XLogP of 5.73, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1,2-dihydroxydocos-8-en-10-one is sourced from PubChem (CID 56945328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).