(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one

C22H40O2 — CID 58736787

IUPAC(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(O)CC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21(23)4-2/h8-9,11-12,21,23H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-
InChIKeyZXYOQOMXHLZNNU-MURFETPASA-N
MW336.56 g/mol
LogP6.53
Rot. Bonds17

About (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one

(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one (PubChem CID 58736787) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one.

Molecular Properties

Compound Name(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one
PubChem CID58736787
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(O)CC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21(23)4-2/h8-9,11-12,21,23H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-
InChIKeyZXYOQOMXHLZNNU-MURFETPASA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(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
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
(E)-triacont-15-ene-8,23-dione
CID 11849500
[(2R,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] benzoate
CID 57393198
(8Z,11Z)-18-hydroxyicosa-8,11-dien-2-one
CID 10990494
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraen-2-one
CID 87555668
3-oxoicosa-11,14-dienoic acid
CID 123247176
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418

Frequently Asked Questions

What is the IUPAC name of (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one?
The IUPAC name of (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one (CID 58736787) is (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one.
What is the SMILES notation for (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one?
The canonical SMILES for (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(O)CC.
What is the InChIKey of (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one?
The InChIKey is ZXYOQOMXHLZNNU-MURFETPASA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21(23)4-2/h8-9,11-12,21,23H,3-7,10,13-20H2,1-2H3/b9-8-,12-11-.
What are the key properties of (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one?
(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one has a molecular weight of 336.56 g/mol, XLogP of 6.53, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one is sourced from PubChem (CID 58736787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).