(Z)-1,2-dihydroxydocos-13-en-5-one

C22H42O3 — CID 89218379

IUPAC(Z)-1,2-dihydroxydocos-13-en-5-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC(O)CO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23/h9-10,22-23,25H,2-8,11-20H2,1H3/b10-9-
InChIKeyDJKXCSNYXVWYBG-KTKRTIGZSA-N
MW354.58 g/mol
LogP5.73
Rot. Bonds19

About (Z)-1,2-dihydroxydocos-13-en-5-one

(Z)-1,2-dihydroxydocos-13-en-5-one (PubChem CID 89218379) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (Z)-1,2-dihydroxydocos-13-en-5-one.

Molecular Properties

Compound Name(Z)-1,2-dihydroxydocos-13-en-5-one
PubChem CID89218379
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(Z)-1,2-dihydroxydocos-13-en-5-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC(O)CO
InChIInChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23/h9-10,22-23,25H,2-8,11-20H2,1H3/b10-9-
InChIKeyDJKXCSNYXVWYBG-KTKRTIGZSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(E)-triacont-15-ene-8,23-dione
CID 11849500
octadec-9-ene-1,2-diol
CID 139720566
(E)-nonadec-5-ene-1,2-diol
CID 142781627
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
(E)-nonadec-12-en-9-one
CID 15584258
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515

Frequently Asked Questions

What is the IUPAC name of (Z)-1,2-dihydroxydocos-13-en-5-one?
The IUPAC name of (Z)-1,2-dihydroxydocos-13-en-5-one (CID 89218379) is (Z)-1,2-dihydroxydocos-13-en-5-one.
What is the SMILES notation for (Z)-1,2-dihydroxydocos-13-en-5-one?
The canonical SMILES for (Z)-1,2-dihydroxydocos-13-en-5-one is CCCCCCCC/C=C\CCCCCCCC(=O)CCC(O)CO.
What is the InChIKey of (Z)-1,2-dihydroxydocos-13-en-5-one?
The InChIKey is DJKXCSNYXVWYBG-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)18-19-22(25)20-23/h9-10,22-23,25H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of (Z)-1,2-dihydroxydocos-13-en-5-one?
(Z)-1,2-dihydroxydocos-13-en-5-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 (Z)-1,2-dihydroxydocos-13-en-5-one is sourced from PubChem (CID 89218379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).