(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one

C21H36O4 — CID 176548592

IUPAC(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=O)C(O)C(O)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h5-10,20-22,24-25H,2-4,11-18H2,1H3/b6-5+,8-7+,10-9+
InChIKeyRGCIKOSYKXPIMJ-SUTYWZMXSA-N
MW352.52 g/mol
LogP3.86
Rot. Bonds16

About (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one

(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one (PubChem CID 176548592) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one.

Molecular Properties

Compound Name(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
PubChem CID176548592
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one
SMILESCCCC/C=C/C=C/C=C/CCCCCCCC(=O)C(O)C(O)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h5-10,20-22,24-25H,2-4,11-18H2,1H3/b6-5+,8-7+,10-9+
InChIKeyRGCIKOSYKXPIMJ-SUTYWZMXSA-N
XLogP3.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one with MolForge

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Related Compounds

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(2R,3S)-1,2,3-trihydroxynonadecan-4-one
CID 129379360
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
1,2,3-trihydroxypentacosa-5,7,9,11,13,15-hexaen-4-one
CID 77146427
1,2,3-trihydroxy-6-[(Z)-pentadec-6-enyl]hexacosane-4,7-dione
CID 89401528
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
(9Z,11E,13Z)-octadeca-9,11,13-trienoate
CID 25244650
(2S)-1,2,3,6-tetrahydroxyheptadeca-5,7,9-trien-4-one
CID 163187831
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
1,2,3-trihydroxyicos-5-en-4-one
CID 172757983

Frequently Asked Questions

What is the IUPAC name of (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one?
The IUPAC name of (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one (CID 176548592) is (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one.
What is the SMILES notation for (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one?
The canonical SMILES for (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one is CCCC/C=C/C=C/C=C/CCCCCCCC(=O)C(O)C(O)CO.
What is the InChIKey of (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one?
The InChIKey is RGCIKOSYKXPIMJ-SUTYWZMXSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25)20(24)18-22/h5-10,20-22,24-25H,2-4,11-18H2,1H3/b6-5+,8-7+,10-9+.
What are the key properties of (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one?
(12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one has a molecular weight of 352.52 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,14E,16E)-1,2,3-trihydroxyhenicosa-12,14,16-trien-4-one is sourced from PubChem (CID 176548592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).